Quantitative estimation method of the effect of segregated solute on hydrogen-enhanced decohesion at a grain boundary

IF 5.3 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Scripta Materialia Pub Date : 2024-09-10 DOI:10.1016/j.scriptamat.2024.116366

Masatake Yamaguchi , Ken-ichi Ebihara , Mitsuhiro Itakura , Tomohito Tsuru

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Abstract

Hydrogen-enhanced decohesion (HEDE) is a proposed mechanism of hydrogen-induced grain boundary (GB) fracture in metals and has been widely calculated from first principles over the past decade. However, the effect of GB-segregated solutes on HEDE is complex and rarely quantified. This study presents a quantitative numerical estimation method based on statistical thermodynamics using first-principles calculations of multiple hydrogen trappings at a GB and its fracture surfaces with segregated solutes. This method accurately estimates the lattice-dissolution-hydrogen-dependent HEDE, including the interactions caused by the segregated solute: the decohering or cohesion-enhancing effect of the solute itself, solute-hydrogen interaction, solute-affected hydrogen-hydrogen interaction, and mobile hydrogen effect. We present a trial calculation to examine how the attractive interaction between solute and hydrogen influences HEDE, showing that HEDE can be induced at lower hydrogen concentrations if not canceled by other interactions.

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偏析溶质对晶界氢气增强脱粘效应的定量估算方法

氢气增强脱黏（HEDE）是氢气诱导金属晶界（GB）断裂的一种拟议机制，在过去十年中已被广泛地根据第一性原理进行计算。然而，GB 包裹的溶质对 HEDE 的影响非常复杂，很少被量化。本研究提出了一种基于统计热力学的定量数值估算方法，利用第一性原理计算 GB 及其断裂面上的多重氢捕集与偏析溶质。该方法可精确估算晶格溶解-氢依赖性 HEDE，包括离析溶质引起的相互作用：溶质本身的解粘或内聚力增强效应、溶质-氢相互作用、受溶质影响的氢-氢相互作用以及移动氢效应。我们通过试验计算来研究溶质与氢之间的吸引力相互作用如何影响 HEDE，结果表明，如果其他相互作用没有被抵消，在氢浓度较低时也会诱发 HEDE。

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

Scripta Materialia 工程技术-材料科学：综合

CiteScore

11.40

自引率

5.00%

发文量

581

审稿时长

34 days

期刊介绍： Scripta Materialia is a LETTERS journal of Acta Materialia, providing a forum for the rapid publication of short communications on the relationship between the structure and the properties of inorganic materials. The emphasis is on originality rather than incremental research. Short reports on the development of materials with novel or substantially improved properties are also welcomed. Emphasis is on either the functional or mechanical behavior of metals, ceramics and semiconductors at all length scales.