间隙氢对金属弹性行为的影响：从头算研究

IF 1.5 4区材料科学 Q3 ENGINEERING, MECHANICAL

Journal of Engineering Materials and Technology-transactions of The Asme Pub Date : 2022-07-26 DOI:10.1115/1.4055097

P. Kumar, I. Adlakha

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引用次数: 3

摘要

使用第一性原理计算对间隙氢对不同金属（Al、Ni、Fe、Nb、Ti和Zr）的弹性行为进行了综合评估。间隙氢引入的体积应变在观察到的弹性常数变化中起着关键作用。然而，在Nb、Ti和Zr中，主体原子和氢原子强烈相互作用，这对由于氢的存在而引起的弹性响应的变化有显著贡献。氢的添加降低了除Nb以外的所有金属沿各自的活性滑移系统的剪切变形阻力。类似地，杨氏模量和剪切模量的均匀宏观近似也表明，除了Nb之外，所有金属的氢浓度都随着增加而下降。最后，这些发现准确地量化了各种金属在暴露于富氢环境中时弹性行为的变化。

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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Effect of Interstitial Hydrogen on Elastic Behavior of Metals: an Ab-Initio Study

A comprehensive assessment of interstitial hydrogen on the elastic behavior across different metals (Al, Ni, Fe, Nb, Ti, and Zr) was carried out using first-principles calculations. The volumetric strain introduced by interstitial hydrogen had a key role in the observed variation in elastic constants. However, in Nb, Ti and Zr, the host and hydrogen atoms interact strongly that had a significant contribution towards the variation in elastic response due to the presence of hydrogen. The addition of hydrogen reduced the resistance to shear deformation along respective active slip systems for all the metals, except Nb. Similarly, the homogenized macroscopic approximation of Young's and shear moduli also demonstrated a drop with increasing hydrogen concentration across all the metals, apart from Nb. Finally, these findings accurately quantify the variation in elastic behavior of various metals when exposed to a hydrogen rich environment.

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来源期刊

Journal of Engineering Materials and Technology-transactions of The Asme 工程技术-材料科学：综合

CiteScore

3.00

自引率

0.00%

发文量

审稿时长

4.5 months

期刊介绍： Multiscale characterization, modeling, and experiments; High-temperature creep, fatigue, and fracture; Elastic-plastic behavior; Environmental effects on material response, constitutive relations, materials processing, and microstructure mechanical property relationships