论文标题
Gete中铁电相变的分子动力学模拟：位移或秩序序列？
Molecular dynamics simulation of the ferroelectric phase transition in GeTe: displacive or order-disorder?
论文作者
论文摘要
GETE中相变的实验研究提供了有关相变的性质的矛盾结论。考虑到对Gete的技术应用的日益增长的兴趣，解决这些纠纷至关重要。为此，我们介绍了使用机器学习的原子间潜能，对GetE中的结构相变的分子动力学研究，具有AB-Initio精度。首先，我们计算与先前的研究一致的最接近邻居键的径向分布功能的不对称形状。但是，我们表明，这种效应不一定与订单级相变相关，并且可能是由于巨大的非谐度而发生的。接下来，我们详细研究了相变附近的顺序参数的静态和动态特性，并找到了订单disorder和位移相变的指纹。
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of great importance. To that end, we present a molecular dynamics study of the structural phase transition in GeTe using a machine-learned interatomic potential with ab-initio accuracy. First, we calculate the asymmetric shape of the radial distribution function of the nearest-neighbor bonds above the critical temperature, in agreement with previous studies. However, we show that this effect is not necessarily linked with the order-disorder phase transition and can occur as a result of large anharmonicity. Next, we study in detail the static and dynamic properties of the order parameter in the vicinity of the phase transition and find fingerprints of both order-disorder and displacive phase transition.
