First-principles study of the structural, elastic and electronic properties of Pt 3 M alloys
- PDF / 627,724 Bytes
- 8 Pages / 584.957 x 782.986 pts Page_size
- 62 Downloads / 237 Views
Xi Chen 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, Chengji Ruan, and Pengfei Lua) State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China
Pengfei Guanb) Beijing Computational Science Research Center, Beijing 100094, China (Received 6 June 2016; accepted 5 August 2016)
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.
I. INTRODUCTION
In the last two decades, many intermetallic compounds have been investigated to test their feasibility with the increasing demands of structural materials, which have the abilities of withstanding severe oxidizing environments and high operating temperatures.1 Pt based alloys are one of the most important intermetallic materials, which have widespread applications in medical, thermoelectric, and electrode devices.2–4 Among Pt based alloys, Pt3M alloys (M stands for metal atom) belong to the binary intermetallic family with L12 structure, which will show interesting physical properties on both fundamental and industrial aspects. The structural, electronic, elastic, magnetic, thermodynamic, stability, phase diagrams, and cohesive properties of Pt3M alloys have been widely studied experimentally and theoretically.5–19 Experimentally, some researchers have studied the structure, lattice, valence band electronic Contributing Editor: Susan B. Sinnott Address all correspondence to these authors. a) e-mail: [email protected] b) e-mail: [email protected] DOI: 10.1557/jmr.2016.307
structure and phase separation of Pt3M alloys or nanoparticles, such as Pt3Al, Pt3Sn, Pt3V, and Pt3Mn. Theoretically, some researchers have studied the structural, electronic, elastic and vibrational properties of the intermetallic Pt3M alloys, such as Pt3Al, Pt3V, and Pt3Ni, by using first-principles density functio
Data Loading...
