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 α-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 α-Hf is also calculated at different pressures. The obtained result is well-consistent with the available experimental data.View full textDownload full textKeywordsdensity functional theory, phase transition, elastic properties, HfRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/09500839.2010.529087
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机译：在广义梯度近似的Perdew-Burke-Ernzerhof形式中使用了投影仪增强波方法，以研究静水压力对ha金属结构的影响。所获得的相变压力和零压力下的弹性常数与实验值非常吻合。首次预测高压下α-Hf的弹性常数。我们发现模量和平均聚集波速度随压力的增加而单调增加。在不同压力下也可计算出α-Hf的德拜温度。获得的结果与可用的实验数据非常吻合。查看全文下载全文关键字密度泛函理论，相变，弹性特性，HfRelated var addthis_config = {ui_cobrand：“泰勒和弗朗西斯在线”，services_compact：“同胞，网络振动，推特， technorati，delicious，linkedin，facebook，stumbleupon，digg，google，more“，发布：” ra-4dff56cd6bb1830b“};添加到候选列表链接永久链接http://dx.doi.org/10.1080/09500839.2010.529087
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