Computational Materials Science最新文献

{"title":"Predicting random packing and thermophysical properties of powders using Monte Carlo simulation","authors":"Angelo Lucia,&nbsp;Christopher Miller,&nbsp;Otto J. Gregory","doi":"10.1016/j.commatsci.2025.113984","DOIUrl":"10.1016/j.commatsci.2025.113984","url":null,"abstract":"<div><div>Reaction-Bonded Silicon Nitride (RBSN) is an important technical ceramic due to its unique high temperature resistance, wear resistance, mechanical strength, and electrical properties. RBSN fabrication is a three-step process: (1) compaction of Si powder, (2) pre-sintering up to ∼ 1100 °C, and (3) reaction with nitrogen at 1100 to 1300 °C. While pre-sintering is used to increase compact bulk density, it must also preserve porosity for gas diffusion and reaction from Si to Si₃N₄. Virtually all studies of RBSN do not consider the effect of pre-sintering on void volume (or packing fraction).</div><div>Monte Carlo simulations are used to quantify changes in packing and thermophysical properties of mono-dispersed, spherical, Si powder particles from <span><math><mrow><mn>25</mn></mrow></math></span> to 1100 °C. The novel simulation results included (1) an initial swelling region to <span><math><mrow><mn>100</mn></mrow></math></span> °C, (2) quantified average changes in packing fraction and mean coordination number of 2.46 % and 1.51 %, respectively (3) the identification of a transition region <span><math><mrow><mo>[</mo><mn>600</mn><mo>,</mo><msup><mn>900</mn><mo>°</mo></msup></mrow></math></span>C] containing a transition temperature of <span><math><mrow><mn>680</mn></mrow></math></span> °C, and a softening temperature of <span><math><mrow><mn>800</mn></mrow></math></span> °C from a plot of heat capacity (<span><math><mrow><msub><mi>C</mi><mi>p</mi></msub><mrow><mo>)</mo></mrow></mrow></math></span> vs temperature, and (4) a prediction of <span><math><msub><mi>C</mi><mi>p</mi></msub></math></span> at high temperature that was consistent with the Petit-Dulong law. Simulations showed that powder bulk density increased while volumetric coefficient of thermal expansion decreased with increasing temperature. All modeling predictions agreed well with data available in the open literature and show that Monte Carlo simulation is a robust tool for quantifying properties of powders and a competitive alternative to Discrete Element Methods (DEMs).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113984"},"PeriodicalIF":3.1,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144134812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New molecular dynamics studies of hydrogen effects on cross-slip energy barriers in austenitic stainless steels","authors":"X.W. Zhou,&nbsp;F.D. Leon-Cazares,&nbsp;C. San Marchi","doi":"10.1016/j.commatsci.2025.113990","DOIUrl":"10.1016/j.commatsci.2025.113990","url":null,"abstract":"<div><div>A new molecular dynamics method has been developed to calculate cross-slip constriction energy barrier based on energy as a function of constriction spacing. This method produces overall consistent results with methods previously applied in literature. Unlike the literature methods, however, our method can be easily extended to alloys containing mobile hydrogen. Application of our method to the Fe_0.70Ni_0.11Cr_0.19 alloy with and without hydrogen indicates that the constriction energy barrier is around 1.7 – 2.0 eV without hydrogen, whereas this energy barrier significantly increases to 3.5 and 4.2 eV, with the addition of 0.5 % and 1.0 % (atomic) hydrogen. Comparison with linear elasticity theories reveal insights on the process of Shockley partial recombination and the role of hydrogen in the cross-slip process. Our results accounts well for the experimental observations of hydrogen induced planar slip localization. The new method, thereby, provides a powerful means to explore hydrogen embrittlement in future atomistic studies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113990"},"PeriodicalIF":3.1,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131001","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles prediction of the structure and stability of boron-carbon clusters","authors":"Maria Fedyaeva ,&nbsp;Sergey Lepeshkin ,&nbsp;Artem R. Oganov","doi":"10.1016/j.commatsci.2025.113952","DOIUrl":"10.1016/j.commatsci.2025.113952","url":null,"abstract":"<div><div>Boron-carbon nano-sized objects (nanoparticles, nanowires, thin films, etc.) have been actively studied in recent years for their potential applications in gas sensors, quantum dots, thermoelectric energy converters, etc. To study geometric features of these objects, we performed systematic structure prediction of B<em>_n</em>C<em>_m</em> clusters in a wide area of compositions (<em>n</em>, <em>m =</em> 0–12) using the evolutionary algorithm USPEX and first-principles calculations. We found that all obtained structures of B<em>_n</em>C<em>_m</em> clusters are planar or nearly planar and can be grouped into four classes: linear and ring-shaped structures, dense nets and nets with small holes (perforated nets). In addition, using several criteria (second-order energy differences<em>,</em> fragmentation energy and HOMO-LUMO gaps), we found the most stable (“magic”) clusters and determined the compounds that can serve as potential building blocks or intermediates in synthesis of B-C nano-sized materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113952"},"PeriodicalIF":3.1,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144229787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions","authors":"Massimiliano Lupo Pasini ,&nbsp;Pei Zhang ,&nbsp;Jong Youl Choi ,&nbsp;German Samolyuk ,&nbsp;Markus Eisenbach ,&nbsp;Ying Yang","doi":"10.1016/j.commatsci.2025.113908","DOIUrl":"10.1016/j.commatsci.2025.113908","url":null,"abstract":"<div><div>We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN model only on DFT data that describes refractory binary alloys niobium-tantalum (Nb-Ta), niobium-vanadium (Nb-V), and tantalum-vanadium (Ta-V) to predict formation enthalpy and root mean squared displacement. Once trained, the GNN predictions are tested on DFT data describing refractory ternary alloys Nb-Ta-V. While, unsurprisingly, direct transferability from binary to ternary is not sufficiently accurate, augmenting the training with only 1% of the available ternary data (uniformly distributed across the entire range of chemical compositions) improves significantly the quality of the GNN predictions. For comparison, we assess the transferability in the opposite direction by training GNN models on ternary Nb-Ta-V data and making predictions on binaries Nb-Ta, Nb-V, and Ta-V, which exhibits notably higher predictive errors. The proposed methodology, which favors transferability from lower-component to higher-component alloys, offers an efficient path towards avoiding the curse of dimensionality incurred when collecting DFT data for discovery and design of multi-component disordered alloys.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113908"},"PeriodicalIF":3.1,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comment on “High pressure structural, elastic, mechanical and thermal behavior of LaX3 (X = In, Sn, Tl and Pb) compounds: A FP-LAPW study” [Computational Materials Science 81 (2014) 423–432; http://dx.doi.org/10.1016/j.commatsci.2013.08.052]","authors":"Dheerendra Singh Yadav","doi":"10.1016/j.commatsci.2025.113980","DOIUrl":"10.1016/j.commatsci.2025.113980","url":null,"abstract":"<div><div>In the present work, we comment on the article published by J A Abraham et al. in Computational Materials Science 81 (2014) 423–432. After reviewing their article deeply, we found some numerical mistakes at a very large scale in the determination of crystal density (ρ), longitudinal (υ_l), transverse (υ_t) and average sound wave velocities (υ_m, in ms⁻¹) and Debye temperature (Θ_D, in K) of rare earth (LaIn₃, LaSn₃, LaTl₃ and LaPb₃) intermetallic compounds are discussed by Abraham et al. [1], which crystallize in the L1₂-phase cubic AuCu_3-structure with space group Pm3m # 221. On removing the numerical mistakes in such parameters, we review all data again by using the correct formulas based on the structural and elastic parameters found by J A Abraham et al. [1] to improve their work.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113980"},"PeriodicalIF":3.1,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131002","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of scandium doping on the oxygen diffusion barrier in monoclinic ZrO2 solid electrolyte: A density functional theory approach","authors":"MohammadAli Ahmadzadeh ,&nbsp;Masoud Panjepour ,&nbsp;S.Javad Hashemifar","doi":"10.1016/j.commatsci.2025.113993","DOIUrl":"10.1016/j.commatsci.2025.113993","url":null,"abstract":"<div><div>Solid oxide fuel cells (SOFCs) represent a promising technology for generating efficient and clean energy. However, their high operating temperatures present significant challenges. To address this issue, researchers have explored various electrolytes, particularly zirconia-based materials, as potential electrolyte. This study investigates the effects of doping zirconia electrolytes with scandium (Sc) using density functional theory (DFT) calculations. The primary objective is to gain insights into how Sc doping affects key properties such as oxygen ion diffusion barrier, vacancy formation, and electronic characteristics, ultimately aiming to enhance electrolyte’s performance. The DFT analysis demonstrates a notable reduction in the activation energy required for oxygen ion diffusion when Sc is incorporated into the zirconia, regardless of its specific location within the structure. However, the placement of Sc significantly influences this energy reduction, with the lowest activation energies observed when Sc is positioned away from the main diffusion path. Additionally, the formation energy of vacancies is critical in guiding ion diffusion. The results indicate that the formation of vacancies is more likely to occur adjacent to the doped scandium ion. The analysis further reveals how Sc doping affects the electronic properties of zirconia, particularly in determining the band gap. The findings indicated that the positioning of scandium in relation to the vacancy significantly influences the band gap. This study ultimately aims to enhance the understanding of how the scandium doping influences the behavior of oxygen ion diffusion.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113993"},"PeriodicalIF":3.1,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144116969","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives","authors":"Diwen Liu ,&nbsp;Hongyan Zeng ,&nbsp;Shuyun Huang ,&nbsp;Helong Wu ,&nbsp;Jianzhi Sun ,&nbsp;Rongjian Sa ,&nbsp;Si-Min Xu","doi":"10.1016/j.commatsci.2025.113988","DOIUrl":"10.1016/j.commatsci.2025.113988","url":null,"abstract":"<div><div>Low-cost and high-performance lead-based halide perovskites have garnered intense interest, yet there are still two key issues like intrinsic instability and toxicity that need to be resolved. In this study, first-principles calculations are utilized to systematically evaluate the stability and optoelectronic properties of lead-free double perovskites Cs₂AuMCl₆ (M = Sb, Bi).<!--> <!-->Our calculations show that these two perovskites exhibit both thermodynamic and dynamic stability, suggesting their experimental synthesizability. Both compounds are characterized as indirect-gap semiconductors with fundamental gaps of 1.09 eV for Cs₂AuSbCl₆ and 1.58 eV for Cs₂AuBiCl₆.<!--> <!-->Further analysis reveals that they demonstrate favorable properties, such as low effective mass (0.18–0.32 <em>m</em>₀) and small exciton binding energy (60–90 meV). Nevertheless, the significant mismatch between the optical absorption edge and fundamental gap in Cs₂AuMCl₆ (M = Sb, Bi) severely limits its solar absorption efficiency. Consequently, their maximum conversion efficiencies remain relatively low (15.60 % for Cs₂AuSbCl₆ and 7.75 % for Cs₂AuBiCl₆). Our comprehensive investigation of electronic structure and optical absorption uncovers the intrinsic mechanisms behind these efficiency limitations. This study provides valuable insights and guidance for the development of high-efficiency perovskite materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113988"},"PeriodicalIF":3.1,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluating the chemical kinetics of aluminium/alumina/water reactions using molecular dynamics","authors":"Hao Zhao,&nbsp;Yingjia Zhang,&nbsp;Yuncong Liu,&nbsp;Zuohua Huang","doi":"10.1016/j.commatsci.2025.113982","DOIUrl":"10.1016/j.commatsci.2025.113982","url":null,"abstract":"<div><div>Strength of aluminium in generating heat and hydrogen through water reaction highlight its potential as a green hydrogen carrier, but the formation of a passive oxide layer (alumina) inhibits further reactions thus hydrogen yield. This study employs reactive molecular dynamics (MD) simulations with the ReaxFF force field to investigate interactions between water and alumina-coated aluminium surfaces at temperatures ranging from 1000 K to 2500 K. Analysis of diffusion-driven reaction kinetics shows that hydrogen generation is primarily controlled by hydrogen atom diffusion within the aluminium bulk. Higher temperatures significantly accelerate both diffusion and reaction rates, shifting the mechanism from diffusion-limited to chemically controlled. Atomic-level reaction pathway analysis, using an in-house atom status tracing code, reveals the dynamic evolution of aluminium atom states. The results emphasize the roles of hydrogen and oxygen diffusion and indicate that O–H bond cleavage mainly proceeds through internal atomic diffusion. These findings offer detailed atomic-scale insight into the aluminium-water reaction, capturing both oxidizer diffusion and thermal effects. The study highlights the importance of thermal activation in enhancing reaction efficiency and safety, reinforcing aluminium’s potential for green hydrogen production in carbon–neutral energy systems.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"257 ","pages":"Article 113982"},"PeriodicalIF":3.1,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144106224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Quantitative insights of competitive plastic deformation mechanisms in metastable β-Ti Alloys: integrated experimental observations and a first-principles approach","authors":"Zijiang Zhu ,&nbsp;Meiqin Li ,&nbsp;Pengfei Hao ,&nbsp;Pengfei Li ,&nbsp;Irfan Ali Abro ,&nbsp;Lin Yang ,&nbsp;Shiwei Pan ,&nbsp;Qunbo Fan ,&nbsp;Xingwang Cheng","doi":"10.1016/j.commatsci.2025.113974","DOIUrl":"10.1016/j.commatsci.2025.113974","url":null,"abstract":"<div><div>Precise control of deformation mechanisms in metastable <em>β</em>-Titanium alloys is essential for optimizing their mechanical properties. While conventional semi-empirical <em>d</em>-electron theory offers qualitative predictions, it falls short in quantifying the influence of alloying elements on deformation pathways. This study investigates the competitive deformation mechanisms in a multicomponent Ti-8Mo-5 W-1Fe alloy using integrated experimental characterization and first-principles calculations. The addition of Fe suppresses the <em>β</em> → <em>α’’</em> martensitic transformation during early-stage deformation (<em>ε</em> &lt; 2 %), promoting {332}〈113〉<em>_β</em> twinning as the dominant mechanism, coupled with SI-<em>ω</em>/<em>α’</em> phase transformations (<em>ε</em>, 2–10 %). First-principles calculations, employing virtual crystal approximation and nudged elastic band methods, quantify these deformation modes’ energy profiles and driving forces. The results show that the <em>β</em> → <em>α’’</em> transformation is driven by a smaller absolute energy difference (−44 meV/atom) in Ti-8Mo-5 W-1Fe compared to Ti-12Mo (−92 meV/atom) and Ti-9Mo-6 W (−56 meV/atom). Conversely, SI-<em>ω</em>/<em>α’</em> transformations have the highest energy difference (−107 meV/atom and −93 meV/atom) in the ternary alloy. Formation energy analysis further reveals that reduced Mo and increased W content thermodynamically favor <em>ω</em> phase and <em>α’</em> martensite formation. The delayed <em>α’’</em> formation and preferential activation of twinning and SI-<em>ω</em>/<em>α’</em> mechanisms enhance strain hardening in Ti-8Mo-5 W-1Fe, sustaining a high hardening rate (&gt;2 GPa) up to 15 % strain while maintaining an excellent strength-ductility balance. This study provides a quantitative framework for alloy design, advancing the understanding of deformation mechanisms in metastable <em>β</em>-Ti alloys beyond traditional semi-empirical approaches.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113974"},"PeriodicalIF":3.1,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144088983","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient and accurate simulation of the Smith–Zener pinning mechanism during grain growth using a front-tracking numerical framework","authors":"Sebastian Florez,&nbsp;Marc Bernacki","doi":"10.1016/j.commatsci.2025.113958","DOIUrl":"10.1016/j.commatsci.2025.113958","url":null,"abstract":"<div><div>This study proposes a new full-field approach for modeling grain boundary pinning by second phase particles in two-dimensional polycrystals. These particles are of great importance during thermomechanical treatments, as they produce deviations from the microstructural evolution occurring in the alloy in the absence of particles. This phenomenon, well-known as Smith–Zener pinning, is widely used by metallurgists to control the grain size during the metal forming process of many alloys. Predictive tools are then needed to accurately model this phenomenon. This article introduces a new methodology for the simulation of microstructural evolutions subjected to the presence of second phase particles. The methodology employs a Lagrangian 2D front-tracking methodology, while the particles are modeled using discretized circular shapes or pinning nodes. The evolution of the particles can be considered and modeled using a constant velocity of particle shrinking. This approach has the advantages of improving the limited description made of the phenomenon in vertex approaches, to be usable for a wide range of second-phase particle sizes and to improve calculation times compared to front-capturing type approaches.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113958"},"PeriodicalIF":3.1,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144098474","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}