Atomic-scale insights into the strengthening effect of Cu segregation on Al Σ9 (221)[\(1\bar{1}0\)] grain boundary

IF 7.4 2区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Jianteng Wang  (, ), Xinru Wang  (, ), Xudong Rong  (, ), Enzuo Liu  (, ), Chunsheng Shi  (, ), Dongdong Zhao  (, ), Chunnian He  (, ), Naiqin Zhao  (, )
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引用次数: 0

Abstract

Nanoscale segregation of alien solute atoms at the grain boundary (GB) can enhance the stability and mechanical properties of the GB. Systematic molecular dynamic simulations were conducted to clarify the strengthening effect of Cu segregation on Al Σ9 (221)[\(1\bar{1}0\)] GB. The as-predicted negative segregation energy suggests the strong inclination of Cu segregation at Al GBs. Such segregation is expected to improve GB stability and strength. Detailed structural analysis during the uniaxial tensile test indicates that Cu segregation can reduce the free volume of GB atoms and restrict GB atomic displacement, thereby retarding dislocation nucleation and increasing the tensile strength of the GB. The suppressed atomic migrations by Cu doping also give rise to the exceptional stability of E structures at GB, which can retain their kite shape against structural transition during straining. With Cu segregation, the pattern of dislocation nucleation from GB was shifted from “shuffling-assisted regime” to the “collective-migration regime”, wherein the latter necessitates higher critical stress. Further, Cu-doping was also shown to elevate the GB shear strength via blocking the shear-coupled GB migration when subjected to shear deformation. The enhanced GB resistance against shear straining is attributed to the stabilized E structures with Cu segregation featuring reduced atomic free volume. This study provides atomic-scale insights into the stabilizing and strengthening effect of Cu segregation on Al GBs.

Cu偏析对Al晶界强化作用的原子尺度研究Σ9 (221)[$$1\bar{1}0$$]
异质溶质原子在晶界处的纳米级偏析可以提高晶界的稳定性和力学性能。通过系统的分子动力学模拟研究了Cu偏析对Al Σ9(221)[11¯01\bar{1}] GB的强化作用。与预测结果一致的负偏析能表明Cu偏析倾向于Al - GBs。这种偏析有望提高GB的稳定性和强度。单轴拉伸试验中详细的结构分析表明,Cu偏析可以减少GB原子的自由体积,限制GB原子的位移,从而延缓位错成核,提高GB的抗拉强度。Cu掺杂抑制了原子迁移,使得E在GB处的结构具有优异的稳定性,在应变过程中可以保持风筝形状。随着Cu的偏析,GB的位错形核模式从“洗刷辅助模式”转变为“集体迁移模式”,后者需要更高的临界应力。此外,cu掺杂还可以通过阻止剪切耦合的GB在剪切变形时的迁移来提高GB的抗剪强度。GB抗剪切应变能力的增强是由于具有Cu偏析的E结构稳定,原子自由体积减小。这一研究为Cu偏析对Al gb的稳定和强化作用提供了原子尺度的见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Science China Materials
Science China Materials Materials Science-General Materials Science
CiteScore
11.40
自引率
7.40%
发文量
949
期刊介绍: Science China Materials (SCM) is a globally peer-reviewed journal that covers all facets of materials science. It is supervised by the Chinese Academy of Sciences and co-sponsored by the Chinese Academy of Sciences and the National Natural Science Foundation of China. The journal is jointly published monthly in both printed and electronic forms by Science China Press and Springer. The aim of SCM is to encourage communication of high-quality, innovative research results at the cutting-edge interface of materials science with chemistry, physics, biology, and engineering. It focuses on breakthroughs from around the world and aims to become a world-leading academic journal for materials science.
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