The effect of uniaxial stress on hydrogen diffusion in α-Fe: A molecular dynamics study

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2024-11-16 DOI:10.1016/j.matlet.2024.137735

Zhiqin Du , Zhonghao Heng , Chen Jin , Shou Zhao , Jianghua Shen

引用次数: 0

Abstract

Hydrogen diffusion in metals is of great significance for hydrogen embrittlement and requires comprehension on the atomic scale. In this study, molecular dynamics simulations are conducted to investigate hydrogen diffusion of atoms in α-Fe under different stresses. The increase in uniaxial tensile and compressive stress tends to reduce the diffusion coefficient, suppress the diffusion of hydrogen atoms in α-Fe, and lead to differences in diffusion behavior in different directions. The change in the migration barrier explains the differences in hydrogen atom diffusion behavior under different unidirectional stresses.

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单轴应力对 α-Fe 中氢扩散的影响：分子动力学研究

金属中的氢扩散对氢脆具有重要意义，需要在原子尺度上加以理解。本研究通过分子动力学模拟研究了不同应力下 α-Fe 中原子的氢扩散。单轴拉伸应力和压缩应力的增加往往会降低扩散系数，抑制氢原子在 α-Fe 中的扩散，并导致不同方向的扩散行为出现差异。迁移势垒的变化解释了不同单向应力下氢原子扩散行为的差异。

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

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive