Structure phase transition and elastic properties of hafnium: First-principles study

Yanjun Hao; Jun Zhu; Lin Zhang; Haisheng Ren; Jianying Qu

doi:10.1080/09500839.2010.529087

Structure phase transition and elastic properties of hafnium: First-principles study

Yanjun Hao, Jun Zhu, Lin Zhang, Haisheng Ren, Jianying Qu

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Abstract

The projector augmented wave method is used within the Perdew-Burke- Ernzerhof form of generalized gradient approximation to investigate the effect of hydrostatic pressure on the structures of hafnium metal. The obtained phase transformation pressures and the elastic constants at zero pressure are in excellent agreement with the experimental values. The elastic constants of -Hf under high pressures are predicted for the first time. We find that the modulus and the averaged aggregate wave velocities increase monotonically with increasing pressure. The Debye temperature of -Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.

Original language	English (US)
Pages (from-to)	61-69
Number of pages	9
Journal	Philosophical Magazine Letters
Volume	91
Issue number	1
DOIs	https://doi.org/10.1080/09500839.2010.529087
State	Published - Jan 2011
Externally published	Yes

Bibliographical note

Funding Information:
We acknowledge the support for this study by the Fundamental Research Funds for the Central Universities (2009SCU11124) and the National Key Laboratory Fund for Shock Wave and Detonation Physics Research (9140C6701010901).

Keywords

Hf
density functional theory
elastic properties
phase transition

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abstract = "The projector augmented wave method is used within the Perdew-Burke- Ernzerhof form of generalized gradient approximation to investigate the effect of hydrostatic pressure on the structures of hafnium metal. The obtained phase transformation pressures and the elastic constants at zero pressure are in excellent agreement with the experimental values. The elastic constants of -Hf under high pressures are predicted for the first time. We find that the modulus and the averaged aggregate wave velocities increase monotonically with increasing pressure. The Debye temperature of -Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.",

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AU - Zhu, Jun

AU - Zhang, Lin

AU - Ren, Haisheng

AU - Qu, Jianying

N1 - Funding Information: We acknowledge the support for this study by the Fundamental Research Funds for the Central Universities (2009SCU11124) and the National Key Laboratory Fund for Shock Wave and Detonation Physics Research (9140C6701010901).

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N2 - The projector augmented wave method is used within the Perdew-Burke- Ernzerhof form of generalized gradient approximation to investigate the effect of hydrostatic pressure on the structures of hafnium metal. The obtained phase transformation pressures and the elastic constants at zero pressure are in excellent agreement with the experimental values. The elastic constants of -Hf under high pressures are predicted for the first time. We find that the modulus and the averaged aggregate wave velocities increase monotonically with increasing pressure. The Debye temperature of -Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.

AB - The projector augmented wave method is used within the Perdew-Burke- Ernzerhof form of generalized gradient approximation to investigate the effect of hydrostatic pressure on the structures of hafnium metal. The obtained phase transformation pressures and the elastic constants at zero pressure are in excellent agreement with the experimental values. The elastic constants of -Hf under high pressures are predicted for the first time. We find that the modulus and the averaged aggregate wave velocities increase monotonically with increasing pressure. The Debye temperature of -Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.

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Structure phase transition and elastic properties of hafnium: First-principles study

Abstract

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Keywords

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