作者
Omar Abou El Kheir, Luigi Bonati, Michele Parrinello, Marco Bernasconi
发表日期
2024/2/10
期刊
npj Computational Materials
卷号
10
期号
1
页码范围
33
出版商
Nature Publishing Group UK
简介
The phase change compound Ge2Sb2Te5 (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible transition between the crystalline and amorphous phases induced by Joule heating. The crystallization kinetics of GST225 is a key functional feature for the operation of these devices. We report here on the development of a machine-learned interatomic potential for GST225 that allowed us to perform large scale molecular dynamics simulations (over 10,000 atoms for over 100 ns) to uncover the details of the crystallization kinetics in a wide range of temperatures of interest for the programming of the devices. The potential is obtained by fitting with a deep neural network (NN) scheme a large quantum-mechanical database generated within density functional theory. The availability of a highly efficient and yet highly accurate NN …
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