The structural, elastic, and electronic properties of ZrxNb1-xC alloys from first principle calculations

doi:10.1088/1674-1056/22/10/107105

中国物理B ›› 2013, Vol. 22 ›› Issue (10): 107105-107105.doi: 10.1088/1674-1056/22/10/107105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations

孙晓玮, 张新宇, 张素红, 朱岩, 王利民, 张世良, 马明臻, 刘日平

State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

收稿日期:2013-02-26 修回日期:2013-03-29 出版日期:2013-08-30 发布日期:2013-08-30
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2010CB731600), the National Natural Science Foundation of China (Grant Nos. 51171160, 51002130, 51171163, and 51131002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012), and the Scientific Research Program of Higher Education of Hebei Province, China (Grant No. 2010160).

The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations

Sun Xiao-Wei (孙晓玮), Zhang Xin-Yu (张新宇), Zhang Su-Hong (张素红), Zhu Yan (朱岩), Wang Li-Min (王利民), Zhang Shi-Liang (张世良), Ma Ming-Zhen (马明臻), Liu Ri-Ping (刘日平)

State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

Received:2013-02-26 Revised:2013-03-29 Online:2013-08-30 Published:2013-08-30
Contact: Zhang Xin-Yu, Liu Ri-Ping E-mail:xyzhang@ysu.edu.cn;riping@ysu.edu.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2010CB731600), the National Natural Science Foundation of China (Grant Nos. 51171160, 51002130, 51171163, and 51131002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012), and the Scientific Research Program of Higher Education of Hebei Province, China (Grant No. 2010160).

摘要/Abstract

摘要： The structural, elastic, electronic, and thermodynamic properties of Zr_xNb_1-xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr_xNb_1-xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus (215 GPa) and a higher bulk modulus (294 GPa), with a Zr composition of 0.21. Meanwhile, the Zr_0.21Nb_0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.

关键词: Zr_xNb_1-xC alloys, elastic constant, shear modulus, first principles

Abstract: The structural, elastic, electronic, and thermodynamic properties of Zr_xNb_1-xC alloys are investigated using the first principles method based on the density functional theory. The results show that the structural properties of Zr_xNb_1-xC alloys vary continuously with the increase of Zr composition. The alloy possesses both the highest shear modulus (215 GPa) and a higher bulk modulus (294 GPa), with a Zr composition of 0.21. Meanwhile, the Zr_0.21Nb_0.79C alloy shows metallic conductivity based on the analysis of the density of states. In addition, the thermodynamic stability of the designed alloys is estimated using the calculated enthalpy of mixing.

Key words: Zr_xNb_1-xC alloys, elastic constant, shear modulus, first principles

中图分类号: (Transition metals and alloys)

71.20.Be

62.20.de (Elastic moduli) 81.40.Jj (Elasticity and anelasticity, stress-strain relations) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

孙晓玮, 张新宇, 张素红, 朱岩, 王利民, 张世良, 马明臻, 刘日平. The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations[J]. 中国物理B, 2013, 22(10): 107105-107105.

Sun Xiao-Wei (孙晓玮), Zhang Xin-Yu (张新宇), Zhang Su-Hong (张素红), Zhu Yan (朱岩), Wang Li-Min (王利民), Zhang Shi-Liang (张世良), Ma Ming-Zhen (马明臻), Liu Ri-Ping (刘日平). The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations[J]. Chin. Phys. B, 2013, 22(10): 107105-107105.

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The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations

The structural, elastic, and electronic properties of Zr_xNb_1-xC alloys from first principle calculations

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