Computational Materials Science最新文献

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Phase-field framework for data-driven estimation of finite grain boundary junction mobilities 有限晶界结迁移率数据驱动估计的相场框架
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-30 DOI: 10.1016/j.commatsci.2025.114161
Eisuke Miyoshi , Akinori Yamanaka
{"title":"Phase-field framework for data-driven estimation of finite grain boundary junction mobilities","authors":"Eisuke Miyoshi ,&nbsp;Akinori Yamanaka","doi":"10.1016/j.commatsci.2025.114161","DOIUrl":"10.1016/j.commatsci.2025.114161","url":null,"abstract":"<div><div>This paper presents a novel framework for estimating the finite mobilities of grain boundary junctions, which are difficult to measure using conventional experiments and calculations, by coupling phase-field modeling with Bayesian data assimilation. We propose a multi-phase-field model that effectively represents finite mobilities of both triple and quadruple junctions using dimensionless parameters. For triple junctions, we establish a quantitative correlation between the model parameter and physical junction mobility. The ensemble Kalman filter-based data assimilation is incorporated into the developed multi-phase-field model to estimate multiple grain boundary and junction mobilities from grain growth observations. Through numerical testing using synthetic observation data of polycrystalline grain growth, we demonstrate that the framework can accurately estimate wide-ranging mobility values with relative errors of less than 3%, even for systems with strong nonuniformity in junction mobilities. The proposed framework enables simultaneous estimation of the grain boundary and junction mobilities from typical grain growth observation, overcoming the limitations of conventional measurement methods that require specifically designed specimens. This work offers a promising method for the quantitative characterization of junction mobilities, which is crucial for the understanding of microstructural evolution in nanocrystals or sintered particles where the traditional assumption of infinite junction mobility is not valid.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114161"},"PeriodicalIF":3.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144738331","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}
引用次数: 0
High-temperature thermoelectric performance of spinel MgGa2O4 through a first-principles and Boltzmann transport study 用第一性原理和玻尔兹曼输运研究尖晶石MgGa2O4的高温热电性能
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-30 DOI: 10.1016/j.commatsci.2025.114163
Zahid Ullah , Rajwali Khan , Muhammad Amir Khan , Sattam Al Otaibi , Khaled Althubeiti , Sherzod Abdullaev
{"title":"High-temperature thermoelectric performance of spinel MgGa2O4 through a first-principles and Boltzmann transport study","authors":"Zahid Ullah ,&nbsp;Rajwali Khan ,&nbsp;Muhammad Amir Khan ,&nbsp;Sattam Al Otaibi ,&nbsp;Khaled Althubeiti ,&nbsp;Sherzod Abdullaev","doi":"10.1016/j.commatsci.2025.114163","DOIUrl":"10.1016/j.commatsci.2025.114163","url":null,"abstract":"<div><div>The structural, electronic, and thermoelectric properties of spinel MgGa<sub>2</sub>O<sub>4</sub>, a wide-bandgap material crystallizing in the Fd-3 m (No.227) cubic structure, are investigated in this work. In the WIEN2k framework with the GGA + mBJ potential, first-principles calculations employing the FP-LAPW approach show a direct band gap of 4.9 eV at the Γ-point. Significant impacts of temperature and chemical potential (μ) on the Seebeck coefficient (S) result in a thorough analysis of the transport properties using BoltzTraP. Near μ = ±0.05 eV, S had exceptional thermoelectric activity at 600 K, surpassing ± 20,000 μV/K. However, bipolar conduction forms as the temperature rises, which drastically lowers the Seebeck coefficient. A consistent asymmetry in the doping response remains throughout the temperature range, and trends in thermal conductivity (κ/τ) and electrical conductivity (σ/τ) favor S. P-type transport. Through enhanced carrier excitation, decreased lattice thermal conductivity, and optimal entropy filtering, the calculated ZT values surpass 1.2 at 1200 K. The balanced n-type and p-type performance of the material is highlighted by broad, symmetric ZT peaks around μ = 0. These results highlight the potential of MgGa<sub>2</sub>O<sub>4</sub> as a high-temperature thermoelectric material that can be utilized for energy conversion and waste heat recovery in extreme environments. It further demonstrates the importance of doping and temperature optimization in maximizing thermoelectric efficiency in wide-bandgap oxides. The material is suitable for energy storage at temperatures below 600 K.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114163"},"PeriodicalIF":3.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144724175","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}
引用次数: 0
Structure and elastic properties of titanium MXenes: Evaluation of COMB3, REAXFF and MEAM force fields 钛MXenes的结构和弹性性能:COMB3、REAXFF和MEAM力场的评价
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-30 DOI: 10.1016/j.commatsci.2025.114134
Luis F.V. Thomazini , Alexandre F. Fonseca
{"title":"Structure and elastic properties of titanium MXenes: Evaluation of COMB3, REAXFF and MEAM force fields","authors":"Luis F.V. Thomazini ,&nbsp;Alexandre F. Fonseca","doi":"10.1016/j.commatsci.2025.114134","DOIUrl":"10.1016/j.commatsci.2025.114134","url":null,"abstract":"<div><div>Titanium carbide and nitride MXenes are two-dimensional inorganic materials that exhibit noteworthy physical and chemical properties. These materials are considered for a variety of technological applications, ranging from energy harvesting to optical and biomedical applications. Given the growing interest in titanium MXenes, there is an expanding demand for computational studies to predict physical properties and behaviors under diverse physical conditions. Complex and large-scale systems necessitate computational methodologies that surpass the constraints imposed by <em>ab initio</em> calculations. In this regard, it is imperative to ascertain the reliability of the computational tools employed to simulate and predict the physical properties of titanium MXenes. In this study, the ability of three known classical molecular dynamics (MD) potentials to provide the structural and elastic properties of titanium carbide and nitride MXenes is evaluated. The MD potentials that were the focus of this study include the Charge-Optimized Many-Body (COMB3), the Reactive Force Field (REAXFF) and the Modified Embedded Atom Method (MEAM). These three potentials possess two or more sets of parameters, herein referred to as <em>force fields</em>, capable of simulating Ti-C and Ti-N systems. The MD results for the lattice parameter, thickness and elastic constants of the MXenes are then compared to those from DFT calculations found in the literature. A total of ten force fields were considered; of these, two REAXFF and two MEAM ones were identified as the most adequate to simulate both the structure and elastic properties of titanium MXenes. Additionally, the values for the linear compressibility of MXenes are presented for the first time. Consequently, researchers can utilize the obtained results to design novel MD-based computational studies of titanium MXenes, leveraging the established relative validity of the available force fields.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114134"},"PeriodicalIF":3.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144724176","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}
引用次数: 0
Lessons from the trenches on evaluating machine learning systems in materials science 材料科学中评估机器学习系统的经验教训
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-30 DOI: 10.1016/j.commatsci.2025.114041
Nawaf Alampara , Mara Schilling-Wilhelmi , Kevin Maik Jablonka
{"title":"Lessons from the trenches on evaluating machine learning systems in materials science","authors":"Nawaf Alampara ,&nbsp;Mara Schilling-Wilhelmi ,&nbsp;Kevin Maik Jablonka","doi":"10.1016/j.commatsci.2025.114041","DOIUrl":"10.1016/j.commatsci.2025.114041","url":null,"abstract":"<div><div>Measurements are fundamental to knowledge creation in science, enabling consistent sharing of findings and serving as the foundation for scientific discovery. As machine learning systems increasingly transform scientific fields, the question of how to effectively evaluate these systems becomes crucial for ensuring reliable progress.</div><div>In this review, we examine the current state and future directions of evaluation frameworks for machine learning in science. We organize the review around a broadly applicable framework for evaluating machine learning systems through the lens of statistical measurement theory, using materials science as our primary context for examples and case studies. We identify key challenges common across machine learning evaluation such as construct validity, data quality issues, metric design limitations, and benchmark maintenance problems that can lead to phantom progress when evaluation frameworks fail to capture real-world performance needs.</div><div>By examining both traditional benchmarks and emerging evaluation approaches, we demonstrate how evaluation choices fundamentally shape not only our measurements but also research priorities and scientific progress. These findings reveal the critical need for transparency in evaluation design and reporting, leading us to propose evaluation cards as a structured approach to documenting measurement choices and limitations.</div><div>Our work highlights the importance of developing a more diverse toolbox of evaluation techniques for machine learning in materials science, while offering insights that can inform evaluation practices in other scientific domains where similar challenges exist.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114041"},"PeriodicalIF":3.3,"publicationDate":"2025-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144724174","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}
引用次数: 0
Electronic structure and thermoelectric behavior of the new halide double perovskite Cs2RuGeCl6 新型卤化物双钙钛矿Cs2RuGeCl6的电子结构和热电行为
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-29 DOI: 10.1016/j.commatsci.2025.114103
José A.S. Laranjeira , Sérgio A. Azevedo , Anderson R. Albuquerque , Luis A. Cabral , Julio R. Sambrano
{"title":"Electronic structure and thermoelectric behavior of the new halide double perovskite Cs2RuGeCl6","authors":"José A.S. Laranjeira ,&nbsp;Sérgio A. Azevedo ,&nbsp;Anderson R. Albuquerque ,&nbsp;Luis A. Cabral ,&nbsp;Julio R. Sambrano","doi":"10.1016/j.commatsci.2025.114103","DOIUrl":"10.1016/j.commatsci.2025.114103","url":null,"abstract":"<div><div>Halide perovskites are well-known for their outstanding properties. They have driven suitable advances in materials science and technology, such as tunable band gap energies, broad light absorption spectrum, long carrier diffusion lengths, and low exciton binding energies. Therefore, this study presents a novel lead-free double halide perovskite Cs<span><math><msub><mrow></mrow><mrow><mi>2</mi></mrow></msub></math></span>RuGeCl<span><math><msub><mrow></mrow><mrow><mi>6</mi></mrow></msub></math></span>. This structure is both thermodynamically and mechanically stable, exhibiting a bulk modulus of (<span><math><mi>K</mi></math></span>) of 47.61 GPa, indicating a moderately incompressible structure. An indirect band gap of 2.06 eV was identified, and the band structure reveals three distinct bands near the top of the valence band. These bands serve as anti-trapping states, confining photogenerated holes and reducing the recombination rate. Additionally, the pristine Cs<span><math><msub><mrow></mrow><mrow><mi>2</mi></mrow></msub></math></span>RuGeCl<span><math><msub><mrow></mrow><mrow><mi>6</mi></mrow></msub></math></span> also shows its potential as a thermoelectric material, achieving a figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) of 0.7. The properties and characteristics of Cs<span><math><msub><mrow></mrow><mrow><mi>2</mi></mrow></msub></math></span>RuGeCl<span><math><msub><mrow></mrow><mrow><mi>6</mi></mrow></msub></math></span>, presented here, offer a sustainable and efficient alternative to lead-based systems.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114103"},"PeriodicalIF":3.3,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144721390","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}
引用次数: 0
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes 聚合物膜对减反射涂层缺陷捕获机理的原子性研究
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-07-28 DOI: 10.1016/j.commatsci.2025.114137
A. Iskandarov , N. Ikuma , M. Hosoya , T. Shimazaki , K. Misumi , M. Tachikawa
{"title":"Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes","authors":"A. Iskandarov ,&nbsp;N. Ikuma ,&nbsp;M. Hosoya ,&nbsp;T. Shimazaki ,&nbsp;K. Misumi ,&nbsp;M. Tachikawa","doi":"10.1016/j.commatsci.2025.114137","DOIUrl":"10.1016/j.commatsci.2025.114137","url":null,"abstract":"<div><div>The bottom anti-reflective coating (BARC) layer is an effective way of suppressing the multiple inner reflections of light in photoresist materials for modern lithography. Although the siloxane-based polymers work sufficiently well as BARC, their performance can be compromised by even extremely small amount of defect components represented by cage-type Silsesquioxane molecules. In this paper, we perform atomistic modeling to understand what polymer materials can be efficiently used as filtering membranes to filter the defects from the BARC solution. From the analysis of the interactions between the defects and filtering membranes, we found that the polymer membranes with aromatic rings, such as Kapton, can more efficiently capture the BARC defects due to strong π–π interactions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114137"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714565","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}
引用次数: 0
Pressure induced magnetic transition and metallization in antiferromagnet CrSBr bilayer 反铁磁体CrSBr双分子层的压力诱导磁跃迁和金属化
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-07-28 DOI: 10.1016/j.commatsci.2025.114096
Yuan Feng , Wei Fu , Qiang Lu , Sha-Sha Ke , Hai-Feng Lü
{"title":"Pressure induced magnetic transition and metallization in antiferromagnet CrSBr bilayer","authors":"Yuan Feng ,&nbsp;Wei Fu ,&nbsp;Qiang Lu ,&nbsp;Sha-Sha Ke ,&nbsp;Hai-Feng Lü","doi":"10.1016/j.commatsci.2025.114096","DOIUrl":"10.1016/j.commatsci.2025.114096","url":null,"abstract":"<div><div>The manipulation of phases in two-dimensional materials has garnered significant attention in recent years. Utilizing first-principles calculations, we investigate the crystal structures, magnetic mechanism, and electronic properties of the CrSBr bilayer in the presence of external vertical pressure. Our results demonstrate that the application of pressure leads to metallization and magnetic transition in the CrSBr bilayer. The distinct behaviors of Cr–Cr distance at low- and high-pressure induce a transition from an antiferromagnetic to a ferromagnetic state. The delocalization of electrons around Cr atoms, along with the enhanced hybridization of S and Br atoms, contributes to the metallization under pressure. The bandgap closure of the ferromagnetic CrSBr bilayer takes place at 3.9 GPa, while that of the antiferromagnetic CrSBr bilayer takes place at 5.0 GPa. Furthermore, applying pressure will markedly alter the out-of-plane magnetic anisotropy energy, resulting in a shift of the easy axis from the <span><math><mi>b</mi></math></span> axis to the <span><math><mi>c</mi></math></span> axis. This work demonstrates the control of phase transitions in the antiferromagnetic CrSBr bilayer, indicating CrSBr bilayer is a promising candidate for designing related spintronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114096"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714562","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}
引用次数: 0
Design and performance analysis of n-MoS2/p-Si heterojunction solar cell for emerging optoelectronic applications 新兴光电应用的n-MoS2/p-Si异质结太阳能电池设计与性能分析
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-07-28 DOI: 10.1016/j.commatsci.2025.114162
Ritishri Priyaranjan Pradhan , Sheo K. Mishra , Monoj Kumar Singha , Arvind Kumar
{"title":"Design and performance analysis of n-MoS2/p-Si heterojunction solar cell for emerging optoelectronic applications","authors":"Ritishri Priyaranjan Pradhan ,&nbsp;Sheo K. Mishra ,&nbsp;Monoj Kumar Singha ,&nbsp;Arvind Kumar","doi":"10.1016/j.commatsci.2025.114162","DOIUrl":"10.1016/j.commatsci.2025.114162","url":null,"abstract":"<div><div>Sustainable, green, and clean energy sources based electrical energy conversion are essential to the modern world. A solar or photovoltaic cell is a major part to accomplish the energy needs. Two-dimensional materials such as Molybdenum disulfide (MoS<sub>2</sub>) based heterojunction solar cells attracted researchers for their extraordinary chemical, physical, thermal, mechanical, optical, and electrical stability. In this work, electrical behaviour of n-MoS<sub>2</sub>/p-Si heterojunction-based solar cells have been simulated with the help of the Solar Cell Capacitance Simulator One Dimensional (SCAPS-1D) tool. Performances of MoS<sub>2</sub>-based solar cells were examined by varying the active layer’s thickness and metal contacts. The impact of interfacial defect density, series, and shunt resistance is also evaluated at various working temperatures of these solar cells. An efficiency (η) of 12.63% was obtained using best combinations of different parameters, which is sufficiently high compared to experimentally reported values. This study will provide essential insight to develop high-performance solar cells with two-dimensional (2D) materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114162"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714564","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}
引用次数: 0
Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations Tepkit:一个用于测量和可视化原子间力常数和加速传输属性计算的工具包
IF 3.3 3区 材料科学
Computational Materials Science Pub Date : 2025-07-28 DOI: 10.1016/j.commatsci.2025.114151
Shu-Hao Cao , Xiang-Rong Chen , Zhao-Yi Zeng , Hua-Yun Geng
{"title":"Tepkit: A toolkit for measuring and visualizing interatomic force constants and accelerating transport-property calculations","authors":"Shu-Hao Cao ,&nbsp;Xiang-Rong Chen ,&nbsp;Zhao-Yi Zeng ,&nbsp;Hua-Yun Geng","doi":"10.1016/j.commatsci.2025.114151","DOIUrl":"10.1016/j.commatsci.2025.114151","url":null,"abstract":"<div><div>The rising demand for energy conversion and thermal management has made the study of transport and thermoelectric properties increasingly important. As an emerging method, high-throughput computing provides an efficient means to quickly evaluate material properties. However, there remains a persistent shortage of tools for building workflows to compute transport properties. Herein, we introduce <em>Tepkit</em>, a Python package with a command-line interface that provides a set of useful commands to accelerate and automate the <em>ab initio</em> calculation workflow for computing and analyzing transport and thermoelectric properties of materials. <em>Tepkit</em> can measure the strength of interatomic force constants (IFCs) using their root-mean-square values to analyze interatomic interactions and predict the appropriate cutoff radius, thereby accelerating the calculation of higher-order IFCs. It can automate the data-processing steps and identify duplicate jobs in the commonly used BoltzTraP–ShengBTE-type workflow to efficiently obtain results and directly export figures. This article introduces the main features of the program and demonstrates its functionalities with some examples.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114151"},"PeriodicalIF":3.3,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144721391","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}
引用次数: 0
Metal physics based model for predicting the influence of plastic cold-working on the acoustoelastic effect 基于金属物理的塑性冷加工对声弹效应影响预测模型
IF 3.1 3区 材料科学
Computational Materials Science Pub Date : 2025-07-28 DOI: 10.1016/j.commatsci.2025.114123
Marcel Ruetz , Thomas Antretter , Hans-Peter Gänser
{"title":"Metal physics based model for predicting the influence of plastic cold-working on the acoustoelastic effect","authors":"Marcel Ruetz ,&nbsp;Thomas Antretter ,&nbsp;Hans-Peter Gänser","doi":"10.1016/j.commatsci.2025.114123","DOIUrl":"10.1016/j.commatsci.2025.114123","url":null,"abstract":"<div><div>Ultrasonic technology is a crucial non-destructive testing method in materials research and industry applications, widely used for detecting defects like pores and cracks, measuring residual stresses via the acoustoelastic effect, and determining surface roughness and dislocation density in metals. Building on Hughes and Kelly’s acoustoelasticity theory, which extends Murnaghan’s non-linear elasticity theory, this study investigates the propagation velocity of ultrasonic waves in relation to an plastic cold-working deformation state. Key models, including the Taylor equation and the Kocks–Mecking model, describe the relationship between dislocation density and macroscopic mechanical properties, elucidating the effects of plastic deformation. This research focuses on the impact of plastic deformation on the propagation velocity of ultrasonic waves and the acoustoelastic constant. By integrating theoretical models and experimental data, it establishes a mathematical framework for the acoustoelastic constant as a function of plastic strain. The study validates these models using experimental data, highlighting a quadratic relationship between wave velocity changes and plastic strain. The findings underscore the sensitivity of acoustoelastic constant to microstructural changes, offering valuable insights for monitoring and analysing material properties in industrial applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"259 ","pages":"Article 114123"},"PeriodicalIF":3.1,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714563","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}
引用次数: 0
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