First principle study of elastic and thermodynamic properties of ZrZn{sub 2} and HfZn{sub 2} under high pressure

Journal Article · Fri Feb 28 00:00:00 EST 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4867221· OSTI ID:22277980

Sun, Na; Zhang, Xinyu; Ning, Jinliang; Zhang, Suhong; Liang, Shunxing; Ma, Mingzhen; Liu, Riping ^[1]; Qin, Jiaqian ^[2]

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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)

A comprehensive investigation of the structural, elastic, and thermodynamic properties for Laves-phases ZrZn{sub 2} and HfZn{sub 2} are conducted using density functional total energy calculations combined with the quasi-harmonic Debye model. The optimized lattice parameters of ZrZn{sub 2} and HfZn{sub 2} compare well with available experimental values. We estimated the mechanical behaviors of both compounds under compression, including mechanical stability, Young's modulus, Poisson's ratio, ductility, and anisotropy. Additionally, the thermodynamic properties as a function of pressure and temperature are analyzed and found to be in good agreement with the corresponding experimental data.

• OSTI ID: 22277980
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANISOTROPY
COMPARATIVE EVALUATIONS
COMPRESSION
DENSITY FUNCTIONAL METHOD
DUCTILITY
HAFNIUM ALLOYS
LATTICE PARAMETERS
LAVES PHASES
PHASE STABILITY
PRESSURE DEPENDENCE
THERMODYNAMIC PROPERTIES
YOUNG MODULUS
ZINC ALLOYS
ZIRCONIUM ALLOYS