First-principles study on phase formation and basic properties of M5Si3-type high-entropy refractory metal silicides

IF 4.8 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Intermetallics Pub Date : 2025-08-13 DOI:10.1016/j.intermet.2025.108959

Pengfei Zhao , Jingyi Xiao , Huicong Li, Laiqi Zhang

{"title":"First-principles study on phase formation and basic properties of M5Si3-type high-entropy refractory metal silicides","authors":"Pengfei Zhao , Jingyi Xiao , Huicong Li, Laiqi Zhang","doi":"10.1016/j.intermet.2025.108959","DOIUrl":null,"url":null,"abstract":"<div><div>The M5Si3-type high-entropy refractory metal silicides (HERMS) have emerged as strong candidates for novel ultra-high temperature structural materials due to their high melting points, relatively low density, and excellent high-temperature oxidation resistance. To explore the phase formation rules of M5Si3-type HERMS and reveal the characteristics and underlying mechanisms of their fundamental properties (thereby providing theoretical support for their design and application as ultra-high temperature materials), the phase formation parameters of 70 quinary D8m-type HERMS were calculated, and the D8m-phase (MoNbReTaV)5Si3 was successfully synthesized experimentally, validating the accuracy of the calculations. Electronic structure, elastic constants, and thermodynamic properties of (MoNbReTaV)5Si3, (MoNbHfZrTa)5Si3, and (MoNbHfZrV)5Si3 were investigated via first-principles calculations. The results demonstrate that electrons predominantly occupy the M-4d orbitals, with the occupancy of the d orbitals being a critical factor influencing the mechanical properties of HERMS; Ta exerts a more significant toughening effect on HERMS than V; the thermodynamic stability of the three materials increases with rising temperature.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":"186 ","pages":"Article 108959"},"PeriodicalIF":4.8000,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Intermetallics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0966979525003243","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The M₅Si₃-type high-entropy refractory metal silicides (HERMS) have emerged as strong candidates for novel ultra-high temperature structural materials due to their high melting points, relatively low density, and excellent high-temperature oxidation resistance. To explore the phase formation rules of M₅Si₃-type HERMS and reveal the characteristics and underlying mechanisms of their fundamental properties (thereby providing theoretical support for their design and application as ultra-high temperature materials), the phase formation parameters of 70 quinary D8_m-type HERMS were calculated, and the D8_m-phase (MoNbReTaV)₅Si₃ was successfully synthesized experimentally, validating the accuracy of the calculations. Electronic structure, elastic constants, and thermodynamic properties of (MoNbReTaV)₅Si₃, (MoNbHfZrTa)₅Si₃, and (MoNbHfZrV)₅Si₃ were investigated via first-principles calculations. The results demonstrate that electrons predominantly occupy the M-4d orbitals, with the occupancy of the d orbitals being a critical factor influencing the mechanical properties of HERMS; Ta exerts a more significant toughening effect on HERMS than V; the thermodynamic stability of the three materials increases with rising temperature.

查看原文本刊更多论文

m5si3型高熵难熔金属硅化物相形成及基本性质的第一性原理研究

m5si3型高熵难熔金属硅化物（HERMS）因其高熔点、相对低密度和优异的高温抗氧化性而成为新型超高温结构材料的有力候选者。为了探索m5si3型HERMS的相形成规律，揭示其基本性质的特征及其潜在机理（为其作为超高温材料的设计和应用提供理论支持），计算了70个五元d8m型HERMS的相形成参数，并成功合成了d8m相（MoNbReTaV）5Si3，验证了计算的准确性。通过第一性原理计算研究了（MoNbReTaV）5Si3、（MoNbHfZrTa）5Si3和（MoNbHfZrV）5Si3的电子结构、弹性常数和热力学性质。结果表明，电子主要占据M-4d轨道，而d轨道的占据是影响HERMS力学性能的关键因素；Ta对HERMS的增韧作用比V更显著；三种材料的热力学稳定性随温度升高而提高。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Intermetallics 工程技术-材料科学：综合

CiteScore

7.80

自引率

9.10%

发文量

291

审稿时长

37 days

期刊介绍： This journal is a platform for publishing innovative research and overviews for advancing our understanding of the structure, property, and functionality of complex metallic alloys, including intermetallics, metallic glasses, and high entropy alloys. The journal reports the science and engineering of metallic materials in the following aspects: Theories and experiments which address the relationship between property and structure in all length scales. Physical modeling and numerical simulations which provide a comprehensive understanding of experimental observations. Stimulated methodologies to characterize the structure and chemistry of materials that correlate the properties. Technological applications resulting from the understanding of property-structure relationship in materials. Novel and cutting-edge results warranting rapid communication. The journal also publishes special issues on selected topics and overviews by invitation only.