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作者:

Tan, Yong (Tan, Yong.) | Ma, Limin (Ma, Limin.) | Wang, Yishu (Wang, Yishu.) | Zhou, Wei (Zhou, Wei.) | Wang, Xiaolu (Wang, Xiaolu.) | Guo, Fu (Guo, Fu.) (学者:郭福)

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EI Scopus SCIE

摘要:

This study investigates the structural, mechanical, and thermodynamic behaviors of AlSi2Sc2 under uniaxial tensile loading by performing first-principles calculations based on density functional theory. The parameters of the lattice a and c were found to depend on the Al-Si and the Sc-Si bonds, respectively. Tensile stress-strain curves were used to obtain ideal tensile strengths of 16.1 GPa and 21.2 GPa along the a-and c-axes, respectively. The criteria for stability showed that the AlSi2Sc2 compound became mechanically unstable when the strain exceeded 0.1 and 0.3 along the a- and the c-axes, respectively. The polycrystalline elastic constants of AlSi2Sc2 decreased with increasing strain along both axes as well, as did its Debye temperature and minimum thermal conductivity. An analysis of its electronic structure indicated that the Al-Si bonds mainly originated from the hybridization of the Al-3p and the Si-3p states, whereas the Sc-Si bonds originated from the Sc-3d and Si-3p states.

关键词:

Electronic structure Mechanical properties Uniaxial tensile Thermodynamic behavior First principles

作者机构:

  • [ 1 ] [Tan, Yong]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China
  • [ 2 ] [Ma, Limin]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China
  • [ 3 ] [Wang, Yishu]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China
  • [ 4 ] [Zhou, Wei]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China
  • [ 5 ] [Wang, Xiaolu]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China
  • [ 6 ] [Guo, Fu]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China

通讯作者信息:

  • [Tan, Yong]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China;;[Guo, Fu]Beijing Univ Technol, Fac Mat & Mfg, Beijing 100124, Peoples R China;;

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来源 :

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN: 0022-3697

年份: 2023

卷: 174

4 . 0 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:17

被引次数:

WoS核心集被引频次: 4

SCOPUS被引频次: 4

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

近30日浏览量: 5

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