Phase transformation in two-dimensional crystalline silica under compressive loading

被引:4
|
作者
Zhang, Jin [1 ]
机构
[1] Harbin Inst Technol, Shenzhen Grad Sch, Shenzhen 518055, Peoples R China
基金
中国国家自然科学基金;
关键词
MOLECULAR-DYNAMICS; THERMAL-CONDUCTIVITY; STRESS; TRANSITIONS;
D O I
10.1039/c7cp00273d
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using molecular dynamics simulations, we report a novel phase transformation from the hexagonal structure to the distorted structure in two-dimensional (2D) crystalline bilayer silica under uniaxial compression. In particular, the transformed distorted structures are found to be topographically different when the 2D silica is compressed in the zigzag and armchair directions, respectively. The compression-induced phase transformation has important implications for the physical responses of 2D silica. It is shown that the Young's modulus, Poisson's ratio and thermal conductivity of 2D silica are all greatly reduced after it transitions from the parent hexagonal phase to the transformed distorted phase. Moreover, we also find that the aforementioned material properties of 2D silica become strongly anisotropic after the phase transformation, in contrast to the isotropic material properties observed in the parent hexagonal phase of 2D silica.
引用
收藏
页码:8478 / 8484
页数:7
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