Quantum simulation of structure switching in a molecular system
- 作者: Popov A.1, Nikishin N.1, Shumkin G.2
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隶属关系:
- Department of Computational Mathematics and Cybernetics
- IBM Systems and Technology Group
- 期: 卷 8, 编号 1 (2016)
- 页面: 19-26
- 栏目: Article
- URL: https://journals.rcsi.science/2070-0482/article/view/200649
- DOI: https://doi.org/10.1134/S2070048216010099
- ID: 200649
如何引用文章
详细
This article presents the results of ab initio quantum simulation of graphite-like structure formation from amorphous carbon. It is devoted to explaining a resistivity switching mechanism in experiments on phase-change memory. In this work, a two-scale molecular dynamics model is used, which consists of Car-Parrinello quantum molecular dynamics (CPMD) and modified Ehrenfest molecular dynamics. The results of simulation point out to the appearance of a layered graphite-like molecular structure at an increase in temperature. These changes in the atomic configuration can be considered as a second-order phase transition in nanostructured material, which leads to threshold resistivity switching. For calculations, the IBM BlueGene/P supercomputer installed at the Faculty of Computational Mathematics and Cybernetics of Moscow State University was used.
作者简介
A. Popov
Department of Computational Mathematics and Cybernetics
编辑信件的主要联系方式.
Email: popov@cs.msu.su
俄罗斯联邦, Moscow
N. Nikishin
Department of Computational Mathematics and Cybernetics
Email: popov@cs.msu.su
俄罗斯联邦, Moscow
G. Shumkin
IBM Systems and Technology Group
Email: popov@cs.msu.su
俄罗斯联邦, Moscow