First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

doi:10.1088/1674-1056/28/4/046301

中国物理B ›› 2019, Vol. 28 ›› Issue (4): 46301-046301.doi: 10.1088/1674-1056/28/4/046301

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

First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

Ning-Ning Zhang(张宁宁), Yu-Juan Zhang(张玉娟), Yu Yang(杨宇), Ping Zhang(张平), Chang-Chun Ge(葛昌纯)

1 School of Materials Science and Engineering, University of Science and Technology Beijing(USTB), Beijing 100083, China;
2 LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

收稿日期:2018-10-06 修回日期:2019-02-14 出版日期:2019-04-05 发布日期:2019-04-05
通讯作者: Yu-Juan Zhang, Chang-Chun Ge E-mail:zhangyujuan@ustb.edu.cn;ccge@mater.ustb.edu.cn
基金资助:
Project supported by the Beijing Municipal Natural Science Foundation, China (Grant No. 2182042) and the National Natural Science Foundation of China (Grant Nos. 11875004, 11505006, and 11604008).

First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

Ning-Ning Zhang(张宁宁)¹, Yu-Juan Zhang(张玉娟)¹, Yu Yang(杨宇)², Ping Zhang(张平)², Chang-Chun Ge(葛昌纯)¹

1 School of Materials Science and Engineering, University of Science and Technology Beijing(USTB), Beijing 100083, China;
2 LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China

Received:2018-10-06 Revised:2019-02-14 Online:2019-04-05 Published:2019-04-05
Contact: Yu-Juan Zhang, Chang-Chun Ge E-mail:zhangyujuan@ustb.edu.cn;ccge@mater.ustb.edu.cn
Supported by:
Project supported by the Beijing Municipal Natural Science Foundation, China (Grant No. 2182042) and the National Natural Science Foundation of China (Grant Nos. 11875004, 11505006, and 11604008).

摘要/Abstract

摘要：

The structural, mechanical and electronic properties of W_1-xZr_x (x=0.0625, 0.125, 0.1875, 0.25, 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W-Zr binary substitutional solid solution remaining bcc structure can be formed at an atom level. In addition, the derived bulk modulus (B), shear modulus (G), Young's modulus (E) for each of W-Zr alloys decrease gradually with the increase of Zr concentration, suggesting that W alloying with higher Zr concentration becomes softer than pure W metal. Based on the mechanical characteristic B/G ratio, Poisson's ratio ϒ and Cauchy pressure C', all W_1-xZr_x alloys are regarded as ductile materials. The ductility for each of those materials is improved with the increase of Zr concentration. The calculated density of states indicates that the ductility of W_1-xZr_x is due to the fact that the bonding in the alloy becomes more metallic through increasing the Zr concentration in tungsten. These results provide incontrovertible evidence for the fact that Zr has a significant influence on the properties of W.

关键词: first-principles calculation, tungsten, zirconium, elastic properties

Abstract:

Key words: first-principles calculation, tungsten, zirconium, elastic properties

中图分类号: (First-principles theory)

63.20.dk

64.70.kd (Metals and alloys) 87.19.rd (Elastic properties)

张宁宁, 张玉娟, 杨宇, 张平, 葛昌纯. First-principles study of structural, mechanical, and electronic properties of W alloying with Zr[J]. 中国物理B, 2019, 28(4): 46301-046301.

Ning-Ning Zhang(张宁宁), Yu-Juan Zhang(张玉娟), Yu Yang(杨宇), Ping Zhang(张平), Chang-Chun Ge(葛昌纯). First-principles study of structural, mechanical, and electronic properties of W alloying with Zr[J]. Chin. Phys. B, 2019, 28(4): 46301-046301.

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First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

First-principles study of structural, mechanical, and electronic properties of W alloying with Zr

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