Ab initio thermodynamics of metal Zr

Acta Metall Sin

2007, Vol. 43

Issue (8): 883-888 DOI:

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Ab initio thermodynamics of metal Zr

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. Ab initio thermodynamics of metal Zr. Acta Metall Sin, 2007, 43(8): 883-888 .

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Abstract We present ab initio calculations of the thermal properties of hcp metals Zr. We show that the thermal properties such as thermal expansions and heat capacities in hcp metal can be calculated precisely within the quasiharmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. Our results for the thermal properties are in good agreement with available experimental data in a wide range of temperatures.

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Received: 20 December 2006

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