{"title":"First-principles investigation of vacancy mechanism of YB4 ceramics for ultrahigh-temperature applications","authors":"Yong Pan , Haibo Wang","doi":"10.1016/j.cplett.2025.142342","DOIUrl":null,"url":null,"abstract":"<div><div>To reveal the vacancy mechanism of YB<sub>4</sub> ceramics, the influence of three vacancies on the structural stability, mechanical and thermodynamic properties of YB<sub>4</sub> is studied by the first-principles calculations. The calculated results indicate that three vacancies are thermodynamic, dynamical and mechanical stabilities. Although the elastic modulus and hardness of three vacancies are lower than that of parent YB<sub>4</sub>, B-vacancies exhibit excellent elastic properties compared to Y-vacancy. Naturally, the decreasing of mechanical properties is that these vacancies weaken the electronic hybridization between B and B atoms and between Y and B atoms. However, Y-vacancy exhibits good thermodynamic properties compared to B-vacancies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"878 ","pages":"Article 142342"},"PeriodicalIF":3.1000,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425004841","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
To reveal the vacancy mechanism of YB4 ceramics, the influence of three vacancies on the structural stability, mechanical and thermodynamic properties of YB4 is studied by the first-principles calculations. The calculated results indicate that three vacancies are thermodynamic, dynamical and mechanical stabilities. Although the elastic modulus and hardness of three vacancies are lower than that of parent YB4, B-vacancies exhibit excellent elastic properties compared to Y-vacancy. Naturally, the decreasing of mechanical properties is that these vacancies weaken the electronic hybridization between B and B atoms and between Y and B atoms. However, Y-vacancy exhibits good thermodynamic properties compared to B-vacancies.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.