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First-principles study of the structural, elastic and electronic properties of Pt3M alloys

Published online by Cambridge University Press:  19 September 2016

Xuechao Li ,
Xi Chen ,
Lihong Han ,
Chengji Ruan ,
Pengfei Lu  and
Pengfei Guan
Xuechao Li
Affiliation:
State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China
Xi Chen
Affiliation:
State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China; and School of Ethnic Minority Education, Beijing University of Posts and Telecommunications, Beijing, China
Lihong Han
Affiliation:
State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China
Chengji Ruan
Affiliation:
State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China
Pengfei Lu*
Affiliation:
State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China
Pengfei Guan*
Affiliation:
Beijing Computational Science Research Center, Beijing 100094, China
*
a) Address all correspondence to these authors. e-mail: photon.bupt@gmail.com
b) e-mail: pguan@csrc.ac.cn
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Abstract

Pt based alloys are one of the most important intermetallic materials with widespread applications. In this article, we have investigated the structural stability, elastic modulus, and electronic structure of Pt3M alloys by applying first-principles density functional theory, where M atom covers alkali metals, alkali earth metals, main group metals, and transition metals. The calculated elastic constants and elastic modulus demonstrated that all Pt3M alloys studied in this article are mechanically stable, possess good stability against shear and behavior in a ductile manner. The equilibrium lattice constant and the binding energy are also calculated to reveal the law with the change of elements. In addition, the LDOS and deformation charge density is presented to reveal the structural stability and the extent of charge transfer between Pt and M atoms. These results help us to better understand the physical properties of Pt3M alloys and also indicate that Pt3M alloys provide an extensive selection of intermetallic materials.

Keywords

Pt3M alloysfirst-principles studystructural parameterselastic propertieselectronic properties

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Articles
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Journal of Materials Research , Volume 31 , Issue 19 , 14 October 2016 , pp. 2956 - 2963
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Copyright © Materials Research Society 2016 

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