Direct Kinetic Monte Carlo Simulations of Interdiffusion

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2025-02-13 DOI:10.1007/s11669-025-01176-5

P. Sowa, R. Kozubski, G. E. Murch, I. V. Belova

{"title":"Direct Kinetic Monte Carlo Simulations of Interdiffusion","authors":"P. Sowa, R. Kozubski, G. E. Murch, I. V. Belova","doi":"10.1007/s11669-025-01176-5","DOIUrl":null,"url":null,"abstract":"<div><p>Kinetic Monte Carlo (KMC) simulations of the diffusion couple experiments were performed with the assumption that the vacancy composition in the system equilibrates much faster than the atomic configuration. Within this approach, the consistent atomistic simulation model with immediate vacancy equilibration mechanism was developed by incorporating a physical model of vacancy sources and sinks into the KMC algorithm. The Semi-Grand Canonical Monte Carlo (SGCMC) algorithm determined equilibrium vacancy composition and configuration in a system and, when implemented with the KMC code, generated on-line vacancy compositions locally equilibrated according to the atomic configuration in the sample. The values of the interdiffusion coefficients were determined by means of the Boltzmann-Matano formalism applied to the simulated composition profiles along the diffusion couple. The simulations also clearly reproduced the Kirkendall effect expected to appear in the simulated systems. Validity and reliability of the approach was assessed by comparing the results with the predictions of the Darken-Manning theory.</p></div>","PeriodicalId":657,"journal":{"name":"Journal of Phase Equilibria and Diffusion","volume":"46 1","pages":"186 - 203"},"PeriodicalIF":1.5000,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Phase Equilibria and Diffusion","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11669-025-01176-5","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Kinetic Monte Carlo (KMC) simulations of the diffusion couple experiments were performed with the assumption that the vacancy composition in the system equilibrates much faster than the atomic configuration. Within this approach, the consistent atomistic simulation model with immediate vacancy equilibration mechanism was developed by incorporating a physical model of vacancy sources and sinks into the KMC algorithm. The Semi-Grand Canonical Monte Carlo (SGCMC) algorithm determined equilibrium vacancy composition and configuration in a system and, when implemented with the KMC code, generated on-line vacancy compositions locally equilibrated according to the atomic configuration in the sample. The values of the interdiffusion coefficients were determined by means of the Boltzmann-Matano formalism applied to the simulated composition profiles along the diffusion couple. The simulations also clearly reproduced the Kirkendall effect expected to appear in the simulated systems. Validity and reliability of the approach was assessed by comparing the results with the predictions of the Darken-Manning theory.

Abstract Image

查看原文本刊更多论文

相互扩散的直接动力学蒙特卡罗模拟

假设系统中的空位组成比原子构型更快地平衡，对扩散偶实验进行了动力学蒙特卡罗（KMC）模拟。在此方法中，通过将空位源和空位汇的物理模型纳入KMC算法，建立了具有即时空位平衡机制的一致原子模拟模型。半大规范蒙特卡罗（SGCMC）算法确定了系统中的平衡空位组成和构型，当使用KMC代码实现时，根据样品中的原子构型生成局部平衡的在线空位组成。利用Boltzmann-Matano公式计算了沿扩散偶的模拟组分分布，确定了相互扩散系数的取值。模拟还清楚地再现了预期在模拟系统中出现的Kirkendall效应。通过将结果与Darken-Manning理论的预测结果进行比较，评估了该方法的有效性和可靠性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Phase Equilibria and Diffusion 工程技术-材料科学：综合

CiteScore

2.50

自引率

7.10%

发文量

审稿时长

1 months

期刊介绍： The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.