影响FCC Ag、Cu和Ni自扩散系数的计算参数的系统第一性原理研究

IF 1.5 4区 材料科学 Q4 CHEMISTRY, PHYSICAL
Chelsey Z. Hargather, John M. O’Connell
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引用次数: 0

摘要

金属合金体系的扩散系数对于理解相变、力学性能和蠕变等失效机制至关重要。而不是进行昂贵和耗时的实验,第一性原理计算基于密度泛函理论已经出现作为一个强大的替代实验确定扩散系数。本文采用基于密度泛函理论的第一性原理计算方法,研究了交换相关泛函和超级单体大小对自扩散系数计算精度的影响。Cu、Ni和Ag的自扩散和热力学性质使用两个交换相关泛函计算:局部密度近似和固体的Perdew、Burke和Ernzerhof的广义梯度近似。32、64和108个原子的超级单体被用来研究隔离空位所需的最小超级单体尺寸。最后,采用了两种计算温度对振动熵贡献的方法:先前文献中使用的扩散预因子的简单估计和谐波声子计算。扩散预因子的估计对铜产生了可接受的结果,但对所研究的其他金属则不然。与Cu, Ni和Ag的实验值相比,谐波声子计算改善了自扩散和热力学性质。对于Cu和Ni,无论超级单体大小或交换相关功能如何,自扩散系数和相关热力学性质都是一致和稳定的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A Systematic First-Principles Study of Computational Parameters Affecting Self-diffusion Coefficients in FCC Ag, Cu, and Ni

The diffusion coefficient of a metallic alloy system is critical to understanding phase transformations, mechanical properties, and failure mechanisms such as creep. Rather than performing costly and time consuming experiments, first-principles calculations based on density functional theory have emerged as a robust alternative to experimentally determined diffusion coefficients. In this work, first-principles calculations based on density functional theory are used to investigate the effects of varying the exchange-correlation functional and supercell size had on the accuracy of calculated self-diffusion coefficients. Self-diffusion and thermodynamic properties of Cu, Ni, and Ag are calculated using the two exchange-correlation functionals: the local density approximation and the generalized gradient approximation of Perdew, Burke, and Ernzerhof for solids. Supercells of 32, 64, and 108 atoms are used to investigate the minimum supercell size necessary to isolate the vacancy. Finally, two methods for accounting for vibrational entropy contributions due to temperature are employed: a simple estimation of the diffusion prefactor used previously in the literature and harmonic phonon calculations. The estimation of the diffusion prefactor produces acceptable results for Cu, but not for the other metals investigated. The harmonic phonon calculations improves both self-diffusion and thermodynamic properties when compared to experimental values for Cu, Ni, and Ag. For Cu and Ni, self-diffusion coefficients and related thermodynamic properties are consistent and stable regardless of the supercell size or exchange-correlation functional employed.

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来源期刊
Journal of Phase Equilibria and Diffusion
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
70
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.
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