Effects of alloying elements on the solubility, diffusivity, and permeability of hydrogen in TiC from first-principles calculation

IF 2.3 2区物理与天体物理 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Nuclear Materials and Energy Pub Date : 2025-03-24 DOI:10.1016/j.nme.2025.101924

Qian Wang , Liang Chen , Chaoping Liang

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引用次数: 0

Abstract

First-principles calculations were utilized to explore the effects of Zr, Nb, Ta, and W on the solubility, diffusivity, and permeability of hydrogen in TiC. It is found that the trigonal site of H in TiC, which is encircled by three Ti atoms lying a {111} plane, has been identified as thermodynamically more stable. The addition of alloying elements will destroy the equilibrium distribution of the Ti-H interaction and reduce the structural stability of interstitial H. Furthermore, the solubility, diffusivity, and permeability of H in Ti₃₂C₃₂ and Ti₃₁MC₃₂ (M = Zr, Nb, Ta, and W) at finite temperatures are derived, and the results are discussed and compared with similar experiments in the literature. Drawing upon the influence of elemental alloying on H retention, we deeply understand experimental observations and provide experimentalists with a potentially valuable recommendation for controlling hydrogen permeability.

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从第一性原理计算合金元素对TiC中氢的溶解度、扩散率和渗透率的影响

利用第一性原理计算探讨了Zr、Nb、Ta和W对氢在TiC中的溶解度、扩散率和渗透率的影响。发现在TiC中，由三个Ti原子围成一个{111}平面的三角位在热力学上更稳定。合金元素的加入会破坏Ti-H相互作用的平衡分布，降低间隙H的结构稳定性。推导了有限温度下H在Ti32C32和Ti31MC32 （M = Zr, Nb， Ta和W）中的溶解度、扩散率和渗透率，并与文献中类似实验结果进行了讨论和比较。利用元素合金化对H保留的影响，我们深刻理解了实验观察结果，并为实验人员提供了控制氢渗透性的潜在有价值的建议。

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来源期刊

Nuclear Materials and Energy Materials Science-Materials Science (miscellaneous)

CiteScore

3.70

自引率

15.40%

发文量

175

审稿时长

20 weeks

期刊介绍： The open-access journal Nuclear Materials and Energy is devoted to the growing field of research for material application in the production of nuclear energy. Nuclear Materials and Energy publishes original research articles of up to 6 pages in length.