Elastic properties of Nb-based alloys by using the density functional theory

doi:10.1088/1674-1056/21/1/016202

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 16202-016202.doi: 10.1088/1674-1056/21/1/016202

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Elastic properties of Nb-based alloys by using the density functional theory

刘增辉, 尚家香

School of Materials Science and Engineering, Beihang University, Beijing 100191, China

收稿日期:2010-10-29 修回日期:2011-06-24 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

Elastic properties of Nb-based alloys by using the density functional theory

Liu Zeng-Hui(刘增辉) and Shang Jia-Xiang (尚家香)^†

School of Materials Science and Engineering, Beihang University, Beijing 100191, China

Received:2010-10-29 Revised:2011-06-24 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50771004).

摘要/Abstract

摘要： A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.

关键词: Nb-based alloys, elastic properties, density functional calculations

Abstract: A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.

Key words: Nb-based alloys, elastic properties, density functional calculations

中图分类号: (Other elastic constants)

62.20.dq

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

刘增辉, 尚家香. Elastic properties of Nb-based alloys by using the density functional theory[J]. 中国物理B, 2012, 21(1): 16202-016202.

Liu Zeng-Hui(刘增辉) and Shang Jia-Xiang (尚家香) . Elastic properties of Nb-based alloys by using the density functional theory[J]. Chin. Phys. B, 2012, 21(1): 16202-016202.

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Elastic properties of Nb-based alloys by using the density functional theory

Elastic properties of Nb-based alloys by using the density functional theory

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