skip to main content

SciTech ConnectSciTech Connect

Title: First principle study of elastic and thermodynamic properties of FeB{sub 4} under high pressure

The elastic properties, elastic anisotropy, and thermodynamic properties of the lately synthesized orthorhombic FeB{sub 4} at high pressures are investigated using first-principles density functional calculations. The calculated equilibrium parameters are in good agreement with the available experimental and theoretical data. The obtained normalized volume dependence of high pressure is consistent with the previous experimental data investigated using high-pressure synchrotron x-ray diffraction. The complete elastic tensors and crystal anisotropies of the FeB{sub 4} are also determined in the pressure range of 0–100 GPa. By the elastic stability criteria and vibrational frequencies, it is predicted that the orthorhombic FeB{sub 4} is stable up to 100 GPa. In addition, the calculated B/G ratio reveals that FeB{sub 4} possesses brittle nature in the range of pressure from 0 to 100 GPa. The calculated elastic anisotropic factors suggest that FeB{sub 4} is elastically anisotropic. By using quasi-harmonic Debye model, the compressibility, bulk modulus, the coefficient of thermal expansion, the heat capacity, and the Grüneisen parameter of FeB{sub 4} are successfully obtained in the present work.
Authors:
; ; ; ; ;  [1] ;  [2] ;  [3]
  1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)
  2. Metallurgy and Materials Science Research Institute, Chulalongkorn University, Bangkok 10330 (Thailand)
  3. (China)
Publication Date:
OSTI Identifier:
22257767
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; COMPRESSIBILITY; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELASTICITY; IRON BORIDES; ORTHORHOMBIC LATTICES; PRESSURE RANGE GIGA PA; SPECIFIC HEAT; SYNCHROTRONS; THERMAL EXPANSION; X-RAY DIFFRACTION