ZrCo和ZrCoH3的同位素效应、热力学和弹性性质的从头算研究
Isotope effect, Thermodynamic and Elastic properties of ZrCo and ZrCoH3: An ab-initio study
摘要：
金属间化合物ZrCo及其氧化物是重要的氢同位素存储材料。本文报道了ZrCo和ZrCoX_3（X= H，D和T）的动力学、热力学和弹性性质。电子结构的计算采用平面波赝势方法，同位素对振动和热力学性质的影响已通过冻结声子方法证明。结果表明，ZrCoH 3与其同位素类似物在声子频率和零点能方面存在显著差异。例如，光学模式和声学模式之间的能隙以ZrCoT 3> ZrCoD 3> ZrCoH 3的顺序减小。当X = H、D和T时，ZrCoX_3（包括ZPE）的生成能分别为-146.7、-158.3和-164.1 kJ/（摩尔ZrCoX_3）。此外，还研究了氢化后ZrCo弹性性能的变化。结果表明，ZrCo和ZrCoH 3在常压下都是机械稳定的。使用计算的弹性模量确定ZrCo和ZrCoH 3的德拜温度。
英文摘要：
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the electronic structure calculations are performed using plane wave pseudopotential approach, the effect of isotopes on the vibrational and thermodynamic properties has been demonstrated through frozen phonon approach. The results reveal significant difference between the ZrCoH3 and its isotopic analogs in terms of phonon frequencies and zero point energies. For example, the energy gap between optical and acoustic modes reduces in the order of ZrCoT3 > ZrCoD3 > ZrCoH3. The calculated formation energies of ZrCoX3, including the ZPE, are -146.7, -158.3 and -164.1 kJ/(mole of ZrCoX3) for X = H, D and T, respectively. In addition, the changes in elastic properties of ZrCo upon hydrogenation have also been investigated. The results show that both ZrCo and ZrCoH3 are mechanically stable at ambient pressure. The Debye temperatures of both ZrCo and ZrCoH3 are determined using the calculated elastic moduli.
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