Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingly, for quantitative predictions that can be used as part of a design tool in full partnership with experimental synthesis and characterization. Modeling and simulation is the essential bridge from good science to good engineering, spanning from fundamental understanding of materials behavior to deliberate design of new materials technologies leveraging new properties and processes. This Roadmap presents a broad overview of the extensive impact computational modeling has had in materials science in the past few decades, and offers focused perspectives on where the path forward lies as this rapidly expanding field evolves to meet the challenges of the next few decades. The Roadmap offers perspectives on advances within disciplines as diverse as phase field methods to model mesoscale behavior and molecular dynamics methods to deduce the fundamental atomic-scale dynamical processes governing materials response, to the challenges involved in the interdisciplinary research that tackles complex materials problems where the governing phenomena span different scales of materials behavior requiring multiscale approaches. The shift from understanding fundamental materials behavior to development of quantitative approaches to explain and predict experimental observations requires advances in the methods and practice in simulations for reproducibility and reliability, and interacting with a computational ecosystem that integrates new theory development, innovative applications, and an increasingly integrated software and computational infrastructure that takes advantage of the increasingly powerful computational methods and computing hardware.
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Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation.
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Erik van der Giessen et al 2020 Modelling Simul. Mater. Sci. Eng. 28 043001
Vikram Gavini et al 2023 Modelling Simul. Mater. Sci. Eng. 31 063301
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry, and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.
Alexander Stukowski 2010 Modelling Simul. Mater. Sci. Eng. 18 015012
The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations functions are integrated into its easy-to-use graphical user interface. The software is written in object-oriented C++, controllable via Python scripts and easily extendable through a plug-in interface. It is distributed as open-source software and can be downloaded from the website http://ovito.sourceforge.net/.
Simon Gramatte et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045010
In this study, we critically evaluate the performance of various interatomic potentials/force fields against a benchmark ab initio database for bulk amorphous alumina. The interatomic potentials tested in this work include all major fixed charge and variable charge models developed to date for alumina. Additionally, we introduce a novel machine learning interatomic potential constructed using the NequIP framework based on graph neural networks. Our findings reveal that the fixed-charge potential developed by Matsui and coworkers offers the most optimal balance between computational efficiency and agreement with ab initio data for stoichiometric alumina. Such balance cannot be provided by machine learning potentials when comparing performance with Matsui potential on the same computing infrastructure using a single Graphical Processing Unit. For non-stoichiometric alumina, the variable charge potentials, in particular ReaxFF, exhibit an impressive concordance with density functional theory calculations. However, our NequIP potentials trained on a small fraction of the ab initio database easily surpass ReaxFF in terms of both accuracy and computational performance. This is achieved without large overhead in terms of potential fitting and fine-tuning, often associated with the classical potential development process as well as training of standard deep neural network potentials, thus advocating for the use of data-efficient machine learning potentials like NequIP for complex cases of non-stoichiometric amorphous oxides.
S Lucarini et al 2022 Modelling Simul. Mater. Sci. Eng. 30 023002
FFT methods have become a fundamental tool in computational micromechanics since they were first proposed in 1994 by Moulinec and Suquet for the homogenization of composites. Since then many different approaches have been proposed for a more accurate and efficient resolution of the non-linear homogenization problem. Furthermore, the method has been pushed beyond its original purpose and has been adapted to a variety of problems including conventional and strain gradient plasticity, continuum and discrete dislocation dynamics, multi-scale modeling or homogenization of coupled problems such as fracture or multi-physics problems. In this paper, a comprehensive review of FFT approaches for micromechanical simulations will be made, covering the basic mathematical aspects and a complete description of a selection of approaches which includes the original basic scheme, polarization based methods, Krylov approaches, Fourier–Galerkin and displacement-based methods. Then, one or more examples of the applications of the FFT method in homogenization of composites, polycrystals or porous materials including the simulation of damage and fracture will be presented. The applications will also provide an insight into the versatility of the method through the presentation of existing synergies with experiments or its extension toward dislocation dynamics, multi-physics and multi-scale problems. Finally, the paper will analyze the current limitations of the method and try to analyze the future of the application of FFT approaches in micromechanics.
John A Mitchell et al 2023 Modelling Simul. Mater. Sci. Eng. 31 055001
SPPARKS is an open-source parallel simulation code for developing and running various kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study the properties of solid-state materials as well as model their dynamic evolution during processing. The modular nature of the code allows new models and diagnostic computations to be added without modification to its core functionality, including its parallel algorithms. A variety of models for microstructural evolution (grain growth), solid-state diffusion, thin film deposition, and additive manufacturing (AM) processes are included in the code. SPPARKS can also be used to implement grid-based algorithms such as phase field or cellular automata models, to run either in tandem with a Monte Carlo method or independently. For very large systems such as AM applications, the Stitch I/O library is included, which enables only a small portion of a huge system to be resident in memory. In this paper we describe SPPARKS and its parallel algorithms and performance, explain how new Monte Carlo models can be added, and highlight a variety of applications which have been developed within the code.
Avik Mahata et al 2018 Modelling Simul. Mater. Sci. Eng. 26 025007
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, and solid-state grain growth regimes. The main crystalline phase was identified as face-centered cubic, but a hexagonal close-packed (hcp) and an amorphous solid phase were also detected. The hcp phase was created due to the formation of stacking faults during solidification of Al melt. By slowing down the cooling rate, the volume fraction of hcp and amorphous phases decreased. After the box was completely solid, grain growth was simulated and the grain growth exponent was determined for different annealing temperatures.
Orhan Gülcan et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045009
Triply periodic minimal surface (TPMS) lattices have drawn great attention both in academic and industrial perspective due to their outstanding mechanical behaviours. Additive manufacturing (AM) modalities enable the production of these lattices very easily. However, dimensional inaccuracy is still one of the problems that AM still faces with. Manufacturing of these lattices with AM modalities, then measuring the critical dimensions and making design changes accordingly is a costly process. Therefore, it is necessary to predict the dimensional deviation of TPMS lattices before print is a key topic. This study focused on prediction of dimensional deviation of laser powder bed fusion (LPBF) produced gyroid, diamond, primitive, IWP and Fisher-Koch lattices by using thermomechanical simulations. TPMS type, unit cell size, volume fraction, functional grading and part orientation were selected as design variables. Results showed that all the design inputs have effects on dimensional accuracy of LPBF produced parts and TPMS type has the most critical factor. Based on analysis of variance analysis, an optimum lattice configuration was proposed to obtain the lowest dimensional deviation after LPBF build.
Guanglong Huang et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045011
We present a phase-field (PF) model to simulate the microstructure evolution occurring in polycrystalline materials with a variation in the intra-granular dislocation density. The model accounts for two mechanisms that lead to the grain boundary migration: the driving force due to capillarity and that due to the stored energy arising from a spatially varying dislocation density. In addition to the order parameters that distinguish regions occupied by different grains, we introduce dislocation density fields that describe spatial variation of the dislocation density. We assume that the dislocation density decays as a function of the distance the grain boundary has migrated. To demonstrate and parameterize the model, we simulate microstructure evolution in two dimensions, for which the initial microstructure is based on real-time experimental data. Additionally, we applied the model to study the effect of a cyclic heat treatment (CHT) on the microstructure evolution. Specifically, we simulated stored-energy-driven grain growth during three thermal cycles, as well as grain growth without stored energy that serves as a baseline for comparison. We showed that the microstructure evolution proceeded much faster when the stored energy was considered. A non-self-similar evolution was observed in this case, while a nearly self-similar evolution was found when the microstructure evolution is driven solely by capillarity. These results suggest a possible mechanism for the initiation of abnormal grain growth during CHT. Finally, we demonstrate an integrated experimental-computational workflow that utilizes the experimental measurements to inform the PF model and its parameterization, which provides a foundation for the development of future simulation tools capable of quantitative prediction of microstructure evolution during non-isothermal heat treatment.
Daniel J Long et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045007
This work addresses in-situ synergistic irradiation and thermomechanical loading of nuclear reactor components by linking new mechanistic understanding with crystal plasticity finite element modelling to describe the formation and thermal and mechanical annihilation of dislocation loops. A model of pressurised reactor cladding is constructed to extract realistic boundary conditions for crystal plasticity microstructural sub-modelling. Thermomechanical loads are applied to the sub-model to investigate (i) the unirradiated state, (ii) synergistic coupling of irradiation damage and thermal annihilation of dislocation loops, (iii) synergistic coupling of irradiation damage without thermal annihilation of dislocation loops, and (iv) a post-irradiated state. Results demonstrate that the synergistic coupling of irradiation damage and thermomechanical loads leads to the early onset of plasticity, which is exacerbated by the thermal annihilation of dislocations, while the post-irradiated case remains predominantly elastic due to substantial irradiation hardening. It is shown that full synergistic coupling leads to localisation of quantities linked with crack nucleation including geometrically necessary dislocations and stress.
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Bambang Mulyo Raharjo et al 2024 Modelling Simul. Mater. Sci. Eng. 32 055001
Conducting optimization calculations for thermoelectric performance can be beneficial in guiding the direction of further experimental work. In our study, we utilize a combination of the first principle, Boltzmann transport and restructured single parabolic band model to investigate the half-doped semiconductors based on manganite. Ca0.5La0.5−xBixMnO3 (x = 0, 0.25) as samples shows the power factor (PF) optimum value of 30% and 69% for x = 0 and 0.25, respectively at a temperature of 800 K. In addition, both samples show two to three orders of magnitude smaller lattice thermal conductivity than their electronic thermal conductivity. This excludes complex phononic transport mechanisms from the calculation of the figure of merit (ZT). The ZT calculations of Ca0.5L0.5MnO3 and Ca0.5L0.5−xBixMnO3 are corrected by the ratio of the transport relaxation time of electrical conductivity to the transport relaxation time of electronic thermal conductivity by the Lorenz number, resulting in ZT values of 0.063 and 0.327 at a temperature of 800 K, respectively.
Liangwu Dai et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045016
In order to investigate the nanoscale friction mechanism and deformation behavior of nickel-copper bilayer film under rolling scraping, the effects of different factors during friction process such as the translation velocity, rotation velocity, radius of abrasive grain, contact depth, texture direction and crystallographic orientation are analyzed through molecular dynamics methods in terms of contact force, atomic lattice structure, internal substrate dislocation, kinetic energy and temperature. Results show that the contact force increases with the increase of the translation velocity or the decrease of the rotation velocity. Abrasive grains in a purely rolling state cause the most serious damage to the substrate. The contact force increases with the increase of contact depth or the decrease of abrasive grain radius. The crystallographic orientation has a significant effect on rolling scraping process and there is a crystallographic orientation with the minimum contact force. The degrees of substrate dislocation and the numbers of lattice reconstruction atoms under different factors and levels vary widely.
Anirban Patra and Carlos N Tomé 2024 Modelling Simul. Mater. Sci. Eng. 32 045014
This work presents a dislocation density-based crystal plasticity constitutive model for glide kinetics, strengthening and dislocation density evolution, implemented in the effective medium-based visco-plastic self consistent (VPSC) framework and the spatially resolved, ρ-CP crystal plasticity finite element framework. Additionally, a distribution of intragranular stresses is introduced in the VPSC framework, instead of the conventionally used mean value of grain stress for effective medium calculations. The ρ-CP model is first calibrated to predict the mechanical response of a bcc ferritic steel with an initial rolled texture. The same set of constitutive model parameters are then used in VPSC to predict the aggregate stress–strain response and total dislocation densities. For these VPSC simulations, the interaction parameter governing the interaction between the grain and the effective medium in the Eshelby inclusion formalism, and a scalar parameter representative of the distribution of intragranular stresses within a grain, are used to calibrate the VPSC predictions in order to match the predictions of the ρ-CP model. A parametric study is performed to understand the effect of these two parameters on the VPSC predictions. Further, simulations are also performed for a random untextured polycrystal to identify the corresponding VPSC simulation parameters for predicting a similar response as the ρ-CP model. The novelty of the work is in the same set of constitutive models and associated parameters have been implemented in VPSC and ρ-CP to predict similar aggregate stress–strain response and total dislocation densities. This finite element-calibrated effective medium crystal plasticity approach reduces the computational time by at least two orders of magnitude and represents an advance towards the development of multiscale crystal plasticity modeling tools.
Hua Tong et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045015
Diamond, possessing high hardness and chemical stability, finds wide-ranging applications across various industries. However, during the friction process, a graphitization phenomenon may occur, which changes the mechanical properties of the diamond. In this study, molecular dynamics simulation was performed using SiC ball to investigate the influence of indentation depth and temperature on the graphitization transition of the diamond surface. The results showed that the dominant factor affecting the sp2 hybridization ratio during the indentation process was stress, while the temperature was the dominant factor during sliding. The results of this study can be used to understand the friction and wear behavior of diamonds and SiC ball and provide theoretical references for the industrial application of diamonds.
Can Zhang and Mingxing Shi 2024 Modelling Simul. Mater. Sci. Eng. 32 045013
This study uses molecular dynamics simulations to explore the mechanical properties of a nano-twinned copper–nickel alloy during indentation. We investigate the impact of twin boundary (TB) angles and spacing on the alloy's behavior. The plastic deformation process is primarily driven by dislocation generations, slips, and TB interactions, directly affecting the alloy's hardness. Significant findings include: (1) hardness initially decreases, then increases with increasing TB angle θ, and for TB spacing d greater than 1.25 nm, hardness can be predicted using a simple proposed model; (2) dislocation density ρ experiences significant variations, leveling off at an indentation depth around 1.0 nm; (3) when TB spacing d exceeds 1.25 nm, plastic deformation is dominated by dislocation nucleation, slips, and boundary interactions, while smaller spacings lead to TB migration and the presence of independent dislocation loops, giving rise to force fluctuations along indentation.
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David Furrer 2023 Modelling Simul. Mater. Sci. Eng. 31 073001
Materials and manufacturing engineering are continuing to advance in part to computational materials and process modeling and associated linkages with associated interdisciplinary efforts across all engineering, manufacturing, and quality disciplines. Computational modeling has enabled virtual processing, prediction and assessment of potential new materials and manufacturing processes, without or with limited need to perform costly and time-consuming physical trials. Development and integration of computational materials and process engineering requires a number of seemingly disparate critical technical elements, making this evolving computational capability very complicated. Accurate and validated models are supporting rapid material, process, and component development, and additionally qualification and certification of new final products through integrated computational materials engineering (ICME). These capabilities are driving further industrial utilization of computational material and process modeling with formalized linkages and integration within multidisciplinary engineering workflows. Past utilization, present applications and potential future development activities indicate that industry has now fully embraced the tools and methods, and overarching engineering framework of ICME.
Vikram Gavini et al 2023 Modelling Simul. Mater. Sci. Eng. 31 063301
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry, and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.
Gennady Miloshevsky 2022 Modelling Simul. Mater. Sci. Eng. 30 083001
The irradiation of the target surface by an ultrafast femtosecond (fs) laser pulse produces the extreme non-equilibrium states of matter and subsequent phase transformations. Computational modeling and simulation is a very important tool for gaining insight into the physics processes that govern the laser–matter interactions, and, specifically, for quantitative understanding the laser light absorption, electron–ion energy exchange, spallation, melting, warm dense matter regime, vaporization, and expansion of plasma plume. High-fidelity predictive modeling of a variety of these multi-physics processes that take place at various time and length scales is extremely difficult, requiring the coupled multi-physics and multi-scale models. This topical review covers progress and advances in developing the modeling approaches and performing the state-of-the-art simulations of fs laser-pulse interactions with solids and plasmas. A complete kinetic description of a plasma based on the most accurate Vlasov–Maxwell set of equations is first presented and discussed in detail. After that an exact kinetic model that encompasses the microscopic motions of all the individual particles, their charge and current densities, generated electric and magnetic fields, and the effects of these fields on the motion of charged particles in a plasma is briefly reviewed. The methodology of kinetic particle-in-cell (PIC) approach that is well suitable for computational studies of the non-linear processes in laser–plasma interactions is then presented. The hydrodynamic models used for the description of plasmas under the assumption of a local thermodynamic equilibrium include the two-fluid and two-temperature model and its simplifications. The two-temperature model coupled with molecular dynamics (MD) method is finally discussed. Examples are illustrated from research areas such as applications of the fully kinetic, PIC, hydrodynamic, and MD models to studies of ultrafast laser–matter interactions. Challenges and prospects in the development of computational models and their applications to the modeling of ultrafast intense laser–solid and laser–plasma interactions are overviewed.
Chengwei Zang and Pedro E J Rivera-Díaz-del-Castillo 2022 Modelling Simul. Mater. Sci. Eng. 30 063001
High entropy alloys (HEAs) have recently drawn attention due to their excellent mechanical properties across wide temperature ranges. This is attributed to phase stability and a wide variety of strengthening mechanisms in operation. Solid solution, precipitation, dislocation, grain-boundary, twin-boundary and phase-transformation strengthening have been reported to play an important role in controlling their mechanical properties. With a focus on yield strength, this paper reviews the different hardening mechanisms reported in the literature. Mathematical formulations and key constant for describing each mechanism are presented and discussed. A strengthening mechanism modelling strategy for HEA design is outlined.
Marco Salvalaglio and Ken R Elder 2022 Modelling Simul. Mater. Sci. Eng. 30 053001
Comprehensive investigations of crystalline systems often require methods bridging atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are of particular interest as they allow the examination of large systems and time scales while retaining some microscopic details. The so-called phase-field crystal (PFC) model conveniently describes crystals at diffusive time scales through a continuous periodic field which varies on atomic scales and is related to the atomic number density. To go beyond the restrictive atomic length scales of the PFC model, a complex amplitude formulation was first developed by Goldenfeld et al (2005 Phys. Rev. E 72 020601). While focusing on length scales larger than the lattice parameter, this approach can describe crystalline defects, interfaces, and lattice deformations. It has been used to examine many phenomena including liquid/solid fronts, grain boundary energies, and strained films. This topical review focuses on this amplitude expansion of the PFC model and its developments. An overview of the derivation, connection to the continuum limit, representative applications, and extensions is presented. A few practical aspects, such as suitable numerical methods and examples, are illustrated as well. Finally, the capabilities and bounds of the model, current challenges, and future perspectives are addressed.
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Nakarmi et al
Additive manufacturing has enabled a transformational ability to create cellular structures (or foams) with tailored topology. Compared to their monolithic polymer counterparts, cellular structures are potentially suitable for systems requiring materials with high specific energy-absorbing capability to provide enhanced damping. In this work, we demonstrate the utility of controlling unit-cell topology with the intent of obtaining a desired stress-strain response and energy density. Using mesoscale simulations that resolve the unit-cell sub-structures, we validate the role of unit-cell topology in selectively activating a buckling mode and thereby modulating the characteristic stress-strain response. Simulations incorporate a linear viscoelastic constitutive model and a hyperelastic model for simulating large deformation of the polymer under both tension and compression. Simulated results for nine different cellular structures are compared with experimental data to gain insights into three different modes of buckling and the corresponding stress-strain response.
Luo et al
Understanding the phononic origin of the infrared dielectric properties of yttria (Y2O3) and other rare-earth sesquioxides (RE2O3) is a fundamental task in the search of appropriate RE2O3 materials that serve particular infrared optical applications. We herein investigate the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) using DFT-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE2O3, among which four IR-active modes originated from large distortions of REO6 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the infrared dielectric parameters of RE2O3 at the far-infrared as well as the vicinity of mid-infrared region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on infrared dielectric properties of RE2O3, and aid the computational design of materials with appropriate infrared properties.
Koziol
Anharmonic inter-atomic potential ∼ |x| n , n > 1 , has been used in
molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal.
The model of the chain of masses and springs is found as a convenient and accurate
description of simulation results, with masses representing the crystallographic planes.
The dynamics of oscillations of two planes is found analytically to be given by
Euler's beta functions, and its scaling with non-linearity parameter and amplitude
of oscillations, or applied shear pressure is discussed on examples of time dependencies
of displacements, velocities, and forces acting on masses (planes). The dynamics of
stress penetration from the surface of the sample with multiply-planes (an anharmonic
crystal) towards its interior is confirmed to be given exactly as a series of Bessel
functions, when n=2 (Schrödinger and Pater solutions). When n ̸= 2 the stress
dynamics (wave propagation) in bulk material remains qualitatively of the same nature
as in the harmonic case. In particular, results suggest that the quasi-linear relationship
between frequency and the wave number is preserved. The speed of the transverse
sound component, dependent on sound wave amplitude, is found to be a strongly
decreasing function of n. The results are useful in the analysis of any MD simulations
under pressure, as they help to understand the dynamics of pressure retarded effects,
as well as help design the proper methodology of performing MD simulations in cases
such as, for instance, studies of the dynamics of dislocations.
Tourret et al
Bioresorbable Mg-based alloys with low density, low elastic modulus, and excellent biocompatibility are outstanding candidates for temporary orthopedic implants. Coincidentally, metal additive manufacturing (AM) is disrupting the biomedical sector by providing fast access to patient-customized implants. Due to the high cooling rates associated with fusion-based AM techniques, they are often described as rapid solidification processes. However, conclusive observations or rapid solidification in metal AM — attested by drastic microstructural changes induced by solute trapping, kinetic undercooling, or morphological transitions of the solid-liquid interface — are scarce. Here we study the formation of banded microstructures during laser powder-bed fusion (LPBF) of a biomedical-grade Magnesium-rare earth alloy, combining advanced characterization and state-of-the-art thermal and phase-field modeling. Our experiments unambiguously identify microstructures as the result of an oscillatory banding instability known from other rapid solidification processes. Our simulations confirm that LPBF-relevant solidification conditions strongly promote the development of banded microstructures in a Mg-Nd alloy. Simulations also allow us to peer into the sub-micrometer nanosecond-scale details of the solid-liquid interface evolution giving rise to the distinctive banded patterns. Since rapidly solidified Mg alloys may exhibit significantly different mechanical and corrosion response compared to their cast counterparts, the ability to predict the emergence of rapid solidification microstructures (and to correlate them with local solidification conditions) may open new pathways for the design of bioresorbable orthopedic implants, not only fitted geometrically to each patient, but also optimized with locally-tuned mechanical and corrosion properties.
Abercrombie et al
The current approach to modeling viscoelastic materials in most
commercial finite element packages is based on the General Maxwell Model, which
views these materials as combinations of spring and dashpot elements. However, the
data can be incorporated more directly into a transient finite element study by direct
interpolation of the relaxation function. This work explores a linear interpolation
scheme to the inclusion of viscoelastic relaxation functions on an example problem.
The results show several benefits over the General Maxwell Model for transient
studies. Included in the analysis are displacement solutions utilizing both approaches,
relaxation function error calculations for both approaches, and parametric runtime
studies comparing speed of calculation. The variation in computational flop counts is
considered and an argument is made for the preference of the proposed approach.
Open all abstracts, in this tab
Sushan Nakarmi et al 2024 Modelling Simul. Mater. Sci. Eng.
Additive manufacturing has enabled a transformational ability to create cellular structures (or foams) with tailored topology. Compared to their monolithic polymer counterparts, cellular structures are potentially suitable for systems requiring materials with high specific energy-absorbing capability to provide enhanced damping. In this work, we demonstrate the utility of controlling unit-cell topology with the intent of obtaining a desired stress-strain response and energy density. Using mesoscale simulations that resolve the unit-cell sub-structures, we validate the role of unit-cell topology in selectively activating a buckling mode and thereby modulating the characteristic stress-strain response. Simulations incorporate a linear viscoelastic constitutive model and a hyperelastic model for simulating large deformation of the polymer under both tension and compression. Simulated results for nine different cellular structures are compared with experimental data to gain insights into three different modes of buckling and the corresponding stress-strain response.
Yixiu Luo et al 2024 Modelling Simul. Mater. Sci. Eng.
Understanding the phononic origin of the infrared dielectric properties of yttria (Y2O3) and other rare-earth sesquioxides (RE2O3) is a fundamental task in the search of appropriate RE2O3 materials that serve particular infrared optical applications. We herein investigate the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) using DFT-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE2O3, among which four IR-active modes originated from large distortions of REO6 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the infrared dielectric parameters of RE2O3 at the far-infrared as well as the vicinity of mid-infrared region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on infrared dielectric properties of RE2O3, and aid the computational design of materials with appropriate infrared properties.
Zbigniew Koziol 2024 Modelling Simul. Mater. Sci. Eng.
Anharmonic inter-atomic potential ∼ |x| n , n > 1 , has been used in
molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal.
The model of the chain of masses and springs is found as a convenient and accurate
description of simulation results, with masses representing the crystallographic planes.
The dynamics of oscillations of two planes is found analytically to be given by
Euler's beta functions, and its scaling with non-linearity parameter and amplitude
of oscillations, or applied shear pressure is discussed on examples of time dependencies
of displacements, velocities, and forces acting on masses (planes). The dynamics of
stress penetration from the surface of the sample with multiply-planes (an anharmonic
crystal) towards its interior is confirmed to be given exactly as a series of Bessel
functions, when n=2 (Schrödinger and Pater solutions). When n ̸= 2 the stress
dynamics (wave propagation) in bulk material remains qualitatively of the same nature
as in the harmonic case. In particular, results suggest that the quasi-linear relationship
between frequency and the wave number is preserved. The speed of the transverse
sound component, dependent on sound wave amplitude, is found to be a strongly
decreasing function of n. The results are useful in the analysis of any MD simulations
under pressure, as they help to understand the dynamics of pressure retarded effects,
as well as help design the proper methodology of performing MD simulations in cases
such as, for instance, studies of the dynamics of dislocations.
Eric Abercrombie and J. Gregory McDaniel 2024 Modelling Simul. Mater. Sci. Eng.
The current approach to modeling viscoelastic materials in most
commercial finite element packages is based on the General Maxwell Model, which
views these materials as combinations of spring and dashpot elements. However, the
data can be incorporated more directly into a transient finite element study by direct
interpolation of the relaxation function. This work explores a linear interpolation
scheme to the inclusion of viscoelastic relaxation functions on an example problem.
The results show several benefits over the General Maxwell Model for transient
studies. Included in the analysis are displacement solutions utilizing both approaches,
relaxation function error calculations for both approaches, and parametric runtime
studies comparing speed of calculation. The variation in computational flop counts is
considered and an argument is made for the preference of the proposed approach.
George Petsos 2024 Modelling Simul. Mater. Sci. Eng.
We examine the influence of grains size on the stability of polycrystalline coherent binary solid solutions. By assuming that the grains are isotropic, we find that the tendency for instability decreases as the radius of the grains decrease. We also find that a temperature-dependent critical grain radius exists below which the tendency for instability vanishes and the grains are stable, with respect to infinitesimal composition fluctuations, for any initial composition. We find that the critical grain radius decreases monotonically as the temperature decrease. If the radius of the grains is smaller than the minimum critical grain radius the grains are stable for any temperature and initial composition.
Lucas Benoit-Maréchal and Marco Salvalaglio 2024 Modelling Simul. Mater. Sci. Eng.
The Swift-Hohenberg (SH) and Phase-Field Crystal (PFC) models are minimal yet powerful approaches for studying phenomena such as pattern formation, collective order, and defects via smooth order parameters. They are based on a free-energy functional that inherently includes elasticity effects. This study addresses how gradient elasticity (GE), a theory that accounts for elasticity effects at microscopic scales by introducing additional characteristic lengths, is incorporated into SH and PFC models. After presenting the fundamentals of these theories and models, we first calculate the characteristic lengths for various lattice symmetries in an approximated setting. We then discuss numerical simulations of stress fields at dislocations and comparisons with analytic solutions within first and second strain-gradient elasticity. Effective GE characteristic lengths for the elastic fields induced by dislocations are found to depend on the free-energy parameters in the same manner as the phase correlation length, thus unveiling how they change with the quenching depth. The findings presented in this study enable a thorough discussion and analysis of small-scale elasticity effects in pattern formation and crystalline systems using SH and PFC models and, importantly, complete the elasticity analysis therein. Additionally, we provide a microscopic foundation for GE in the context of order-disorder phase transitions.
Guanglong Huang et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045011
We present a phase-field (PF) model to simulate the microstructure evolution occurring in polycrystalline materials with a variation in the intra-granular dislocation density. The model accounts for two mechanisms that lead to the grain boundary migration: the driving force due to capillarity and that due to the stored energy arising from a spatially varying dislocation density. In addition to the order parameters that distinguish regions occupied by different grains, we introduce dislocation density fields that describe spatial variation of the dislocation density. We assume that the dislocation density decays as a function of the distance the grain boundary has migrated. To demonstrate and parameterize the model, we simulate microstructure evolution in two dimensions, for which the initial microstructure is based on real-time experimental data. Additionally, we applied the model to study the effect of a cyclic heat treatment (CHT) on the microstructure evolution. Specifically, we simulated stored-energy-driven grain growth during three thermal cycles, as well as grain growth without stored energy that serves as a baseline for comparison. We showed that the microstructure evolution proceeded much faster when the stored energy was considered. A non-self-similar evolution was observed in this case, while a nearly self-similar evolution was found when the microstructure evolution is driven solely by capillarity. These results suggest a possible mechanism for the initiation of abnormal grain growth during CHT. Finally, we demonstrate an integrated experimental-computational workflow that utilizes the experimental measurements to inform the PF model and its parameterization, which provides a foundation for the development of future simulation tools capable of quantitative prediction of microstructure evolution during non-isothermal heat treatment.
Simon Gramatte et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045010
In this study, we critically evaluate the performance of various interatomic potentials/force fields against a benchmark ab initio database for bulk amorphous alumina. The interatomic potentials tested in this work include all major fixed charge and variable charge models developed to date for alumina. Additionally, we introduce a novel machine learning interatomic potential constructed using the NequIP framework based on graph neural networks. Our findings reveal that the fixed-charge potential developed by Matsui and coworkers offers the most optimal balance between computational efficiency and agreement with ab initio data for stoichiometric alumina. Such balance cannot be provided by machine learning potentials when comparing performance with Matsui potential on the same computing infrastructure using a single Graphical Processing Unit. For non-stoichiometric alumina, the variable charge potentials, in particular ReaxFF, exhibit an impressive concordance with density functional theory calculations. However, our NequIP potentials trained on a small fraction of the ab initio database easily surpass ReaxFF in terms of both accuracy and computational performance. This is achieved without large overhead in terms of potential fitting and fine-tuning, often associated with the classical potential development process as well as training of standard deep neural network potentials, thus advocating for the use of data-efficient machine learning potentials like NequIP for complex cases of non-stoichiometric amorphous oxides.
Orhan Gülcan et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045009
Triply periodic minimal surface (TPMS) lattices have drawn great attention both in academic and industrial perspective due to their outstanding mechanical behaviours. Additive manufacturing (AM) modalities enable the production of these lattices very easily. However, dimensional inaccuracy is still one of the problems that AM still faces with. Manufacturing of these lattices with AM modalities, then measuring the critical dimensions and making design changes accordingly is a costly process. Therefore, it is necessary to predict the dimensional deviation of TPMS lattices before print is a key topic. This study focused on prediction of dimensional deviation of laser powder bed fusion (LPBF) produced gyroid, diamond, primitive, IWP and Fisher-Koch lattices by using thermomechanical simulations. TPMS type, unit cell size, volume fraction, functional grading and part orientation were selected as design variables. Results showed that all the design inputs have effects on dimensional accuracy of LPBF produced parts and TPMS type has the most critical factor. Based on analysis of variance analysis, an optimum lattice configuration was proposed to obtain the lowest dimensional deviation after LPBF build.
Daniel J Long et al 2024 Modelling Simul. Mater. Sci. Eng. 32 045007
This work addresses in-situ synergistic irradiation and thermomechanical loading of nuclear reactor components by linking new mechanistic understanding with crystal plasticity finite element modelling to describe the formation and thermal and mechanical annihilation of dislocation loops. A model of pressurised reactor cladding is constructed to extract realistic boundary conditions for crystal plasticity microstructural sub-modelling. Thermomechanical loads are applied to the sub-model to investigate (i) the unirradiated state, (ii) synergistic coupling of irradiation damage and thermal annihilation of dislocation loops, (iii) synergistic coupling of irradiation damage without thermal annihilation of dislocation loops, and (iv) a post-irradiated state. Results demonstrate that the synergistic coupling of irradiation damage and thermomechanical loads leads to the early onset of plasticity, which is exacerbated by the thermal annihilation of dislocations, while the post-irradiated case remains predominantly elastic due to substantial irradiation hardening. It is shown that full synergistic coupling leads to localisation of quantities linked with crack nucleation including geometrically necessary dislocations and stress.