First-principles investigation of vacancy mechanism of YB4 ceramics for ultrahigh-temperature applications

IF 3.1 3区 化学 Q3 CHEMISTRY, PHYSICAL
Yong Pan , Haibo Wang
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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.

Abstract Image

YB4超高温陶瓷空位机制的第一性原理研究
为了揭示YB4陶瓷的空位机理,采用第一性原理计算方法研究了三个空位对YB4陶瓷结构稳定性、力学和热力学性能的影响。计算结果表明,三种空位具有热力学、动力学和力学稳定性。虽然三种空位的弹性模量和硬度均低于母体YB4,但b -空位的弹性性能优于y -空位。自然,力学性能的下降是由于这些空位削弱了B原子和B原子之间以及Y原子和B原子之间的电子杂化。然而,与b空位相比,y空位表现出良好的热力学性质。
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
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.
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