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Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron

机译：铁的嵌入原子方法模型中的固-固相变和声子软化

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We show theoretical results concerning solid-solid phase transitions in Fe induced by pressure at 0 K and by temperature at 0 GPa. One intermediate case for 300 K at 9.8 GPa is also considered. The interatomic potential employed has been shown to be capable of describing the martensite-austenite phase transition in iron. We study the phonon dispersion curves at 0 K, and their variation by pressure. After identifying a soft phonon mode, we determine the transition pressure using several techniques. From molecular-dynamics simulations we obtain the phonon dispersion curves for 0 and 9.8 GPa at 300 K. We also study the phonon softening by temperature. We find the vibrational Gibbs free energy and compare the transition temperature with the value found by using thermodynamic integration. A calculation of the vibrational entropy demonstrates that the inclusion of anharmonicities beyond the quasiharmonic approximation has only a minor effect (10%).
机译：我们显示了有关Fe在0 K压力和0 GPa温度下引起的固-固相变的理论结果。还考虑了一种在9.8 GPa下300 K的中间情况。已证明所采用的原子间势能描述铁中的马氏体-奥氏体相变。我们研究了0 K时的声子色散曲线及其在压力下的变化。确定软声子模式后，我们使用几种技术确定转变压力。通过分子动力学模拟，我们获得了300 K下0和9.8 GPa的声子色散曲线。我们还研究了温度引起的声子软化。我们找到了振动的吉布斯自由能，并将转变温度与通过热力学积分获得的值进行了比较。振动熵的计算表明，在准谐波近似之外包含非谐波仅会产生很小的影响（10％）。

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