Theoretical investigations of the physical properties of zircon-type YVO{sub 4}

Journal Article · Sun Jan 15 00:00:00 EST 2012 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.10.050· OSTI ID:21612848

Zuocai, Huang ^[1]; Jing, Feng ^[1]

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1. State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084 (China)

The crystal structure, electronic properties, elastic properties, hardness and thermodynamic properties of the laser host material zircon-type YVO{sub 4} are studied using the pseudopotential plane wave method within the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated ground state values such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existed experimental data. The elastic constants C{sub ij}, the aggregate elastic moduli (B, G, E), Poisson's ratio and elastic anisotropy have been investigated. In YVO{sub 4}, V-O bonds with shorter bond length and larger Mulliken population make great contribution to hardness than Y-O bonds. Using quasi-harmonic Debye model considering the phonon effects, bulk modulus, heat capacity and thermal expansion coefficient of YVO{sub 4} are calculated within a range of 0-6 GPa and 0-1200 K. - Graphical Abstract: (a) Directional dependence of Young's modulus in zircon-type YVO{sub 4} and (b) projections of the directional dependent Young's modulus in different planes for zircon-type YVO{sub 4}. The units are in GPa. Highlights: Black-Right-Pointing-Pointer This paper systematically studied the physical properties of zircon-type YVO{sub 4} from first-principles calculations. Black-Right-Pointing-Pointer Zircon-type YVO{sub 4} is mechanically stable and it is ductile for B/G>1.75 and v>0.26. Black-Right-Pointing-Pointer Universal elastic anisotropy index A{sup U} for zircon-type YVO{sub 4} is 2.41, so YVO{sub 4} is anisotropic. Black-Right-Pointing-Pointer V-O bonds with shorter bond length and larger Mulliken population make greater contribution to the hardness of YVO{sub 4}.

• OSTI ID: 21612848
• Journal Information: Journal of Solid State Chemistry, Vol. 185; Other Information: DOI: 10.1016/j.jssc.2011.10.050; PII: S0022-4596(11)00592-5; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANISOTROPY
CRYSTAL STRUCTURE
DENSITY
ELASTICITY
GROUND STATES
HARDNESS
LATTICE PARAMETERS
SPECIFIC HEAT
THERMAL EXPANSION
VANADATES
YOUNG MODULUS
ZIRCON
ENERGY LEVELS
EXPANSION
MECHANICAL PROPERTIES
MINERALS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SILICATE MINERALS
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS