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采用第一原理方法计算了高压下金属Ba的三个高压相 Ba-I, Ba-Ⅱ和Ba-V的稳定性及热动力学性质.结果表明, Ba的三个高压相在0 K时在其压力范围内都是动力学和力学稳定的;但随压力增加, Ba-I 和Ba-Ⅱ 的声子谱频率出现异常"软化",而Ba-V则出现"硬化".虽然 Ba-Ⅱ 和 Ba-V 同为六方密堆(hcp)结构,计算表明它们在高压下表现出了不同的弹性各向异性.计算同时发现 Ba-Ⅱ 在更高的压力下仍满足力学稳定条件,但声子谱有虚频存在, 表明动力学失稳是Ba-Ⅱ在压力下向Ba-I!V相转变的原因. 计算和比较了同为六方密堆(hcp)结构的Ba-Ⅱ和Ba-V在高压下的声速、 德拜温度、体模量、剪切模量等力学和热学性质, 展现了金属Ba在压力下的稳定机制和热动力学性质.The stabilities and the thermal dynamical properties of the three high-pressure phases of Ba (Ba-I, Ba-Ⅱ and Ba-V ) are investigated systemically by first principles method. Our results show that all the three phase meet the criteria of mechanical and dynamical stabilities at 0 K. With pressure increasing, the phonon frequencies in Ba-I and Ba-Ⅱ phases become softened, whereas the Ba-V phase exhibits the hardening of phonon frequencies. Although both Ba-Ⅱ and Ba-V phase are the same hcp structures, they show different elastic anisotropies under high pressure. We also find that Ba-Ⅱ phase at higher pressure still meets the mechanical stability criterion, but does not meet the dynamical stability criterion. The absence of dynamical stability may be the reason for the transition from Ba-Ⅱ phase to Ba-I!V phase. We also calculate and make comparisons of sound velocity, Debye temperature, bulk modulus and shear modulus etc between Ba-Ⅱ and Ba-V phases, showing that Ba possesses the thermal dynamical properties under high pressure.
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Keywords:
- Ba /
- high pressure /
- phonon curve /
- elastic constant







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