First-principles insights into metallic doping effects on yttrium twin grain boundary

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2025-08-01 Epub Date: 2025-04-14 DOI:10.1016/j.chemphys.2025.112742

Guanlin Lyu, Yuanxu Zhu, Yuguo Sun, Panpan Gao, Ping Qian

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Abstract

This study systematically investigates the effects of 34 metallic dopants on the {

10 \bar{1} 0

} grain boundary in Yttrium-based alloys using first-principles calculations. Results reveal a strong segregation tendency of dopants near the grain boundary due to favorable segregation energies, with energy barriers influencing segregation positions. Strengthening energy calculations show all dopants enhance grain boundary strength when located nearby. Considering the stability of the grain boundary, 11 elements (Al, Zn, etc) are identified as preferentially segregating near the grain boundary, contributing to enhanced strength and stability. Trends in grain boundary energy and solubility among transition group elements correlate with valence electrons. Decomposition of strengthening energy reveals that chemical contributions dominate, while mechanical effects correlate with changes in Voronoi volume and solute atomic radius. DOS analysis indicates that hybridization between solutes and Yttrium d orbitals stabilizes the grain boundary. This study provides theoretical insights for optimizing dopants in Y-based alloys.

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金属掺杂对钇孪晶界影响的第一性原理研究

本文采用第一性原理计算方法系统地研究了34种金属掺杂剂对钇基合金{101¯0}晶界的影响。结果表明，由于偏析能有利，掺杂物在晶界附近有很强的偏析倾向，偏析位置受能垒的影响。强化能计算表明，当掺杂剂位于晶界附近时，所有掺杂剂都能增强晶界强度。考虑到晶界的稳定性，确定了Al、Zn等11种元素在晶界附近优先偏析，增强了强度和稳定性。晶界能和跃迁族元素间溶解度的变化趋势与价电子有关。强化能的分解表明化学贡献占主导地位，而机械效应与Voronoi体积和溶质原子半径的变化有关。DOS分析表明，溶质与钇轨道之间的杂化作用稳定了晶界。本研究为优化基合金中掺杂剂提供了理论依据。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.