Computational Materials Science最新文献

{"title":"Accurate prediction of structural and mechanical properties on amorphous materials enabled through machine-learning potentials: A case study of silicon nitride","authors":"Ganesh Kumar Nayak ,&nbsp;Prashanth Srinivasan ,&nbsp;Juraj Todt ,&nbsp;Rostislav Daniel ,&nbsp;Paolo Nicolini ,&nbsp;David Holec","doi":"10.1016/j.commatsci.2024.113629","DOIUrl":"10.1016/j.commatsci.2024.113629","url":null,"abstract":"<div><div>Ab initio calculations represent the technique of election to study material system, however, they present severe limitations in terms of the size of the system that can be simulated. Often, the results in the simulation of amorphous materials depend dramatically on the size of the system. Here, we overcome this limitation for the specific case of mechanical properties of amorphous silicon nitride (a-Si<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>) by training a machine learning (ML) interatomic model. Our strategy is based on the generation of targeted training sets, which also include deliberately stressed structures. Using this dataset, we trained a moment tensor potential (MTP) for a-Si<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>. We show that molecular dynamics simulations using the ML model on much larger systems yield elastically isotropic response and can reproduce experimental measurement. To do so, models containing at least <span><math><mrow><mo>≈</mo><mn>3</mn><mo>,</mo><mn>500</mn></mrow></math></span> atoms are necessary. The Young’s modulus calculated from the MTP at room temperature is 220<span><math><mrow><mspace></mspace><mi>GPa</mi></mrow></math></span>, which is very well in agreement with the nanoindentation measurement. Our study demonstrates the broader impact of machine learning potentials for predicting structural and mechanical properties, even for complex amorphous structures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113629"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unveiling electronic constraints on basal planes of 2D transition metal chalcogenides for optimizing hydrogen evolution catalysis: A theoretical analysis","authors":"Faling Ling ,&nbsp;Shuijie Zhang ,&nbsp;Zheng Dai ,&nbsp;Shaobo Wang ,&nbsp;Yuting Zhao ,&nbsp;Li Li ,&nbsp;Xianju Zhou ,&nbsp;Xiao Tang ,&nbsp;Dengfeng Li ,&nbsp;Xiaoqing Liu","doi":"10.1016/j.commatsci.2025.113658","DOIUrl":"10.1016/j.commatsci.2025.113658","url":null,"abstract":"<div><div>Two-dimensional transition metal dichalcogenides (2D-TMDs) have emerged as promising alternatives to noble metal platinum for hydrogen evolution reaction (HER) electrocatalysts. However, their inert basal planes present a significant challenge, and effective activation strategies have not been fully explored. In this study, we address this gap by performing density functional theory (DFT)-based first-principles calculations to develop a comprehensive theoretical framework for activating the basal planes of 2D-TMDs. We reveal two key electronic descriptors—(1) the energy of the lowest unoccupied state (<em>E</em>_lu) and (2) the degree of valence electron localization—that govern hydrogen adsorption on the basal planes. These insights form the foundation of a novel strategy: precision doping of metal atoms onto the basal planes of Mo- and W-based 2D-TMDs. This strategy provides unprecedented control over the electronic structures at the active sites, significantly enhancing valence electron localization and improving HER activity. Additionally, we determine the optimal doping concentration, offering crucial guidance for experimental studies. Our work presents a pioneering, descriptor-driven methodology for activating 2D-TMD basal planes, providing transformative insights for HER electrocatalyst design. This research sets a new direction for developing highly efficient water-splitting technologies, accelerating progress toward sustainable hydrogen production.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113658"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151130","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":"High-throughput screening of ternary and quaternary chalcogenide semiconductors for photovoltaics","authors":"Md Habibur Rahman,&nbsp;Arun Mannodi-Kanakkithodi","doi":"10.1016/j.commatsci.2024.113654","DOIUrl":"10.1016/j.commatsci.2024.113654","url":null,"abstract":"<div><div>Composition engineering offers a promising approach to discover new semiconductors with attractive optoelectronic properties. Screening based on high-throughput atomistic simulations provides a way to perform multi-objective optimization across a combinatorial compositional space. In this study, we used density functional theory (DFT) to explore the chemical space of ternary ABX₂ and quaternary A₂BCX₄ chalcogenide semiconductors with X <span><math><mo>⊂</mo></math></span> {S, Se, Te}, focusing on their thermodynamic stability, optoelectronic properties, and defect behavior. The A₂BCX₄ chemical space was defined as A <span><math><mo>⊂</mo></math></span>{Na, K, Rb, Cs, Cu, Ag}, B <span><math><mo>⊂</mo></math></span>{Mg, Ca, Sr, Ba, Zn, Cd}, and C <span><math><mo>⊂</mo></math></span> {Sn, Ge}, while the ABX₂ chemical space was defined as A <span><math><mo>⊂</mo></math></span> {Na, K, Rb, Cs, Cu, Ag} and B <span><math><mo>⊂</mo></math></span> {Al, Ga, In}. Each composition in either space was simulated using the Kesterite-type ordering as well as the Stannite-type ordering. For a total of 540 compounds, we performed geometry optimization, electronic structure, and optical absorption calculations using the GGA-PBEsol functional followed by the hybrid HSE06 functional with spin–orbit coupling (SOC), to determine formation and decomposition energies, bandgap, and spectroscopic limited maximum efficiency (SLME). Based on the HSE06+SOC computations, 45 compounds were found to be stable against decomposition and showed SLME <span><math><mo>&gt;</mo></math></span> 30%, suggesting high potential as single-junction solar cell absorbers. Although the Kesterite ordering is generally more stable than Stannite, the latter shows narrower bandgaps which are more suitable for solar absorption. We performed detailed point defect calculations on two selected candidates and found that they may be prone to harmful anti-site substitutional defects, which is a common issue in ternary and quaternary chalcogenides. We believe that further composition optimization via alloying at the cation or anion sites, and doping with suitable species, will help make the compounds more defect-tolerant, and our dataset provides the impetus for future studies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113654"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151709","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":"Investigation on damage mechanism and optimization strategy of the LiCoO2 composite cathode in All-Solid-State Lithium Battery","authors":"Zhipeng Chen,&nbsp;Shuaipeng Shang,&nbsp;Yongjun Lu,&nbsp;Xinlei Cao,&nbsp;Xu Song,&nbsp;Fenghui Wang","doi":"10.1016/j.commatsci.2024.113610","DOIUrl":"10.1016/j.commatsci.2024.113610","url":null,"abstract":"<div><div>Solid-state composite electrodes play a crucial role in all-solid-state lithium batteries (ASSLBs). However, strain mismatch between the active material (AM) and matrix volume changes during discharge/charge cycles induce diffusion-induced stresses, resulting in the degradation of the solid composite cathode. In this study, we develop a particle-level geometric model to investigate the damage evolution in the solid electrolyte (SE) caused by ion/electron migration in the SE matrix, material transfer in the active particles, the interaction between the SE matrix and active particles, and the local current density at the SE/AM interface. We simulate the effect of mechanical damage on the electrochemical properties by coupling the damage variables and the ionic conductivity of the SE matrix. Our research results indicate that at higher discharge rates, the capacity decline caused by mechanical damage worsens. Furthermore, an increase in the volume ratio of active particles leads to additional damage in this model. Therefore, while maintaining an appropriate volume ratio, we propose a larger particle LS (larger particle near separator) dual-gradient near the separator, which will increase the discharge capacity by 8.5% at a discharge rate of 2C.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113610"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150378","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":"The influence of Al concentration on the structural stability, electronic and optical properties of InN semiconductor from first-principles study","authors":"Yong Pan,&nbsp;Jiaxin Zhu","doi":"10.1016/j.commatsci.2024.113638","DOIUrl":"10.1016/j.commatsci.2024.113638","url":null,"abstract":"<div><div>Although InN is a promising semiconductor material because of the narrow band gap and high electronic mobility capacity, the influence of Al-doped concentration on the structural, electronic and optical properties of InN semiconductor is unclear. To improve the electronic and optical properties of InN semiconductor, here, we apply the first-principles method to study the influence of Al-doped concentration on the structural stability, electronic and optical properties of InN semiconductor. The calculated result shows that these Al-doped InN semiconductors are thermodynamic stability due to the negative doped formation energy. Here, the thermodynamic stability of the Al-doped InN becomes weak with increasing Al-doped concentration. In particular, three Al-doped InN nitrides are dynamical stability based on the analysis of phonon dispersion. Furthermore, it is found that the calculated band gap of the Al-doped InN is bigger than the parent InN because the additive Al results in band separation between the N-2<em>p</em> state and In-5<em>p</em> state near the Fermi level (<em>E_F</em>). Compared to the parent InN, the additive Al results in adsorption peak migration from the ultraviolet region to the visible light region. In addition, the Al-doping is beneficial to improve the storage optical properties of InN compared to the parent InN. Therefore, we believe that the metal Al can improve the electronic and optical properties of InN semiconductor.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113638"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150869","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":"A surrogate multiscale model for the design of high entropy alloys","authors":"David Gonzalez,&nbsp;Eugene Pavlov,&nbsp;Stefano Valvano ,&nbsp;Angelo Maligno","doi":"10.1016/j.commatsci.2024.113565","DOIUrl":"10.1016/j.commatsci.2024.113565","url":null,"abstract":"<div><div>We propose a multi-scale physically-based model, for estimating the mechanical properties of a multicomponent alloy by statistically bridging the atomistic (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>9</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>7</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>), dislocation (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>8</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>) and macro (<span><math><mrow><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>6</mn></mrow></msup><mtext>–</mtext><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup><mspace></mspace><mtext>m</mtext></mrow></math></span>) length scales. We propose a temperature and strain-rate dependent dislocation theory model in which the velocity of dislocations is controlled by the average distance between barriers for dislocation glide i.e. the mean free path. The mean free path depends on the estimated distance between lattice distortions employing an atomistic model, and on the evolving immobile dislocation density as calculated by a modified Kocks–Mecking model, in which the mobility of dislocations is determined by the material stacking fault energy. The calculated flow curves and dislocation densities show good agreement with experimental data. The model relies on physically-based equations and parameters coherent with the literature, without empirical parameters, thus holding potential to speed up the pre-design phase of High Entropy Alloys for aerospace and nuclear components.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113565"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simulating trapping sites with accelerated random diffusion methods","authors":"X.W. Zhou","doi":"10.1016/j.commatsci.2024.113656","DOIUrl":"10.1016/j.commatsci.2024.113656","url":null,"abstract":"<div><div>Many structural evolution is governed by diffusion of atoms. If the diffusion is random, accelerated kinetic Monte Carlo methods based on random-walk statistics can be used to model the structural evolution on 10 + year / μm scales. However, diffusion in practical materials is usually not random due to the presence of various trapping defects such as vacancies, impurity / alloy solutes, dislocations, and grain boundaries. If these defects are modeled with the conventional kinetic Monte Carlo methods, the computation efficiency can easily drop by more than 10 orders of magnitude. In this work, we show that the trapping energy of any trapping site can be arbitrarily modified without changing the trapping thermodynamics provided that we can modify the entropy of the trapping site to recover its trapping Gibbs free energy. Since we can set the trapping energy of trapping sites to zero, random-walk statistics can still be applied to incorporate trapping defects. Our new method will enable future accelerated kinetic Monte Carlo methods to be developed to simulate the evolution of realistic microstructures on 10 + year / μm scales.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113656"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151106","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 simulations of liquid lead, bismuth and lead–bismuth eutectic structures: Evaluation of isobaric specific heats","authors":"Bruno Siberchicot,&nbsp;Romuald Béjaud","doi":"10.1016/j.commatsci.2024.113637","DOIUrl":"10.1016/j.commatsci.2024.113637","url":null,"abstract":"<div><div>The simulation examines the structural properties of molten lead, bismuth, and their eutectic from melting to boiling temperatures. The MLACS method (DFT + MLIP potentials) is applied for the first time on liquid metals. It makes it possible to carry out long molecular dynamics (1500 ps), giving access to accurate calculated thermodynamics quantities. The simulation of radial pair distribution and angular distribution functions evidence a continuous evolution in temperature for the three liquids. In both cases, the self-diffusion coefficient increases with a progressive decrease of the activation energy. It evidences two different tangents at the melting and boiling points.</div><div>Finally, we can use the fluctuation method to calculate the isobaric specific heat (<span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span>). <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> begins to decrease rapidly with temperature from the melting point, in line with numerous existing measurements. Above a certain temperature, <span><math><mrow><msub><mi>C</mi><mi>p</mi></msub></mrow></math></span> remains constant for the eutectic or increases again for pure metals.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113637"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151127","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":"Impact of the helicoidal geometry on the magnetic properties of permalloy nanowires for spintronic applications","authors":"Piero Terruzzi ,&nbsp;Eduardo Saavedra ,&nbsp;Juan Escrig","doi":"10.1016/j.commatsci.2024.113628","DOIUrl":"10.1016/j.commatsci.2024.113628","url":null,"abstract":"<div><div>This study investigates the static and dynamic magnetic properties of helically shaped permalloy nanowires through micromagnetic simulations. We performed comprehensive numerical analyses to simulate hysteresis curves under an externally applied magnetic field aligned along the z-axis, focusing on the impact of the helicoidal geometry on the magnetic reversal mechanism. Our results reveal that, under specific geometric conditions, magnetization reverses through three distinct mechanisms. In Region I, vortex-type domain walls with varying chirality propagate at the top and bottom of the nanowire. In Region II, these walls exhibit uniform chirality at both ends, while in Region III, vertical vortices dominate. Additionally, we examined the dynamic susceptibility of the nanowires in the frequency range of 0–20 GHz. We found that varying the degree of helicoidal geometry influences both the position and the number of resonance peaks. Beyond these fundamental insights, our study highlights the potential applications of helically shaped nanowires in advanced magnetic sensing, data storage, and nanoscale spintronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113628"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151702","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":"Machine learning-accelerated molecular dynamics calculations for investigating the thermal modulation by ferroelectric domain wall in KTN single crystals","authors":"Shun Li ,&nbsp;Lantao Fang ,&nbsp;Tao Liu ,&nbsp;Xuping Wang ,&nbsp;Bing Liu ,&nbsp;Yuanyuan Zhang ,&nbsp;Xianshun Lv ,&nbsp;Lei Wei","doi":"10.1016/j.commatsci.2025.113674","DOIUrl":"10.1016/j.commatsci.2025.113674","url":null,"abstract":"<div><div>Ferroelectric perovskite materials, containing ferroelectric domain configurations, are promising thermal switching candidates in thermal management due to their fast response and efficient heat flow control. However, most of ferroelectric materials possess fixed or narrow Curie temperature range. In present study, the thermal-switching characteristics of ferroelectric potassium tantalate niobate (KTN) crystals, in which the Curie temperature can be adjusted by Ta/Nb ratio, are investigated by Machine Learning-Accelerated Molecular Dynamics calculations. Results show that temperature is an effective way to modulate thermal transport behavior. For 180°- and 90° DW, maximum thermal switching ratio are obtained at 300 K, with 1.80 and 1.89, respectively. Further modulation of thermal by the density of DWs strengthen the thermal switching effect. After introducing nine DWs in our calculation model, thermal switch ratio can be modulated to 2.19 and 2.29 for 180°- and 90° DWs configurations, respectively. Phonon anharmonicity investigation demonstrates that the decrease of phonon relaxation time of low frequency phonons (0–15 THz) are responsible for the difference of thermal conductivity between mono- and multidomain walls configuration. Large thermal switching ratio and flexible regulation of Curie temperature provide ferroelectric KTN crystal a broad application prospect in the field of intelligent thermal management.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"249 ","pages":"Article 113674"},"PeriodicalIF":3.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143151703","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}