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- W2383217162 abstract "Structure and elastic property of ZrV2 under high pressure are investigated with first-principles calculations based on plane-wave pseudo-potetial in the framework of density functional theory within generalized gradient approximation(GGA).With a quasi-harmonic Debye model,in which phonon effects are considered,we calculated thermodynamic properties of ZrV2 in a pressure range from 0 to 20 GPa and temperature range from 0 to 1 200 K.Pressure dependence of elastic constants,bulk modulus and heat capacity,and thermal expansion with pressure and temperature are presented.It shows that calculated lattice parameters of ZrV2 are in good agreement with existing experimental data and other theoretical results.Elastic constants,Debye temperature and bulk modulus increases with increasing pressure.Relative volume,heat capacity decreases with increasing pressure.Temperature effect is weaker than pressure effect in thermal expansion of ZrV2 under high pressures." @default.
- W2383217162 created "2016-06-24" @default.
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- W2383217162 date "2013-01-01" @default.
- W2383217162 modified "2023-09-24" @default.
- W2383217162 title "First-principles Study of Structure, Elastic and Thermodynamic Properties of ZrV_2" @default.
- W2383217162 hasPublicationYear "2013" @default.
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