Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials

被引：88

作者：

Caravati, S. ^{[1
,2
]}

Bernasconi, M. ^{[1
]}

Kuehne, T. D. ^{[2
]}

Krack, M. ^{[3
]}

Parrinello, M. ^{[2
]}

机构：

[1] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy

[2] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[3] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 20期

基金：

瑞士国家科学基金会;

关键词：

PSEUDOPOTENTIALS; CRYSTALLIZATION;

D O I：

10.1103/PhysRevLett.102.205502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on ab initio molecular dynamics simulations, we identify the atomistic mechanism of the pressure induced amorphization of Ge(2)Sb(2)Te(5). The simulations reveal that homopolar Ge/Sb bonds appear in cubic Ge(2)Sb(2)Te(5) under pressure, giving rise to square rings rotated by 45 degrees with respect to the crystalline axis whose formation is induced by the displacement of Te atoms filling the voids of neighboring Ge/Sb stoichiometric vacancies. The concentration of these topological defects increases with pressure up to 21 GPa at which the system is destabilized and transforms into an amorphous phase in agreement with experiments.

引用

页数：4

共 22 条

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