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Disentangling diffusion heterogeneity in high-entropy alloys

文献类型：期刊论文

作者Wang, Yi-Zhou1,2; Wang, Yun-Jiang1,2; Wang YJ(王云江)
刊名ACTA MATERIALIA
出版日期2022-02-01
卷号224页码:9
关键词Diffusion Dynamic heterogeneity High-entropy alloy Molecular dynamics
ISSN号1359-6454
DOI10.1016/j.actamat.2021.117527
通讯作者Wang, Yun-Jiang(yjwang@imech.ac.cn)
英文摘要Diffusion in the traditional single-crystalline solids is usually dynamically homogeneous characterized by a single-value or two characteristic activation energies. However, such a scenario breaks down at atomicscale in the recently advanced high-entropy alloys, which are of unique structural features with multiprincipal elements randomly occupying on lattice sites that induces strikingly local chemical heterogeneity. Here we uncover and decouple the possible dynamic heterogeneity accommodating the lattice diffusion in an archetypical high-entropy Cantor alloy CoCrFeMnNi via combined molecular statics, molecular dynamics, and a saddle-point sampling method. Wide distribution of vacancy formation energies and migration energies are revealed. We propose a single-vacancy and a vacancy-saturated model, respectively, to set up possible lower bound and upper bound of diffusivities. The models define a possible range of activation energies for the lattice diffusion in high-entropy alloys, which are comparable to experimental data. Finally, we argue that the conventional hypothesis of diffusion activation energy estimated from Arrhenius equation as the sum of the vacancy formation energy and migration energy becomes intractable in high-entropy alloys. These atomic-scale insights into diffusion heterogeneity, in contrast to the classical theory of homogeneous diffusion in conventional solid solutions, highlight the complexity of diffusion pathways and the intimate correlation between chemical, topological disorder and dynamic heterogeneity in the generic complex concentrated alloys.(c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
WOS关键词SHORT-RANGE ORDER ; TRACER DIFFUSION ; SLUGGISH DIFFUSION ; MOLECULAR-DYNAMICS ; SELF-DIFFUSION ; MECHANISM ; COMPLEX ; CO ; RELAXATION ; COCRFENI
资助项目National Natural Sci-ence Foundation of China[12072344] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2017025]
WOS研究方向Materials Science ; Metallurgy & Metallurgical Engineering
语种英语
WOS记录号WOS:000789151600007
资助机构National Natural Sci-ence Foundation of China ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
源URL[http://dspace.imech.ac.cn/handle/311007/89102]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Wang, Yun-Jiang
作者单位1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 101408, Peoples R China
2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Yi-Zhou,Wang, Yun-Jiang,Wang YJ. Disentangling diffusion heterogeneity in high-entropy alloys[J]. ACTA MATERIALIA,2022,224:9.
APA Wang, Yi-Zhou,Wang, Yun-Jiang,&王云江.(2022).Disentangling diffusion heterogeneity in high-entropy alloys.ACTA MATERIALIA,224,9.
MLA Wang, Yi-Zhou,et al."Disentangling diffusion heterogeneity in high-entropy alloys".ACTA MATERIALIA 224(2022):9.

入库方式： OAI收割

来源：力学研究所

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