Pressure-induced phase transition of BeO

被引：9
|
作者：
Alptekin, Sebahaddin [3 ]
Durandurdu, Murat [1 ,2 ]
机构：
[1] Univ Texas El Paso, Dept Phys, El Paso, TX 79968 USA
[2] Ahi Evran Univ, Fiz Bolumu, TR-40100 Kirsehir, Turkey
[3] Kirsehir Anadolu Ogretmen Lisesi, TR-40100 Kirsehir, Turkey
来源：
SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 9-10期
关键词：
Oxides; Phase transformation; High pressure; Ab initio molecular dynamics; BERYLLIUM-OXIDE; LARGE SYSTEMS; TRANSFORMATION; WURTZITE;
D O I：
10.1016/j.ssc.2008.12.025
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
A constant pressure ab initio technique is used to study the pressure-induced phase transition in BeO. A first order phase transition from the wurtzite structure to a rocksalt structure at 700.0 GPa is successfully observed in the constant pressure simulation. The wurtzite-to-rocksalt transformation is based on two fivefold coordinated intermediate states with space groups P6(3)/mmc and Cmcm, similar to what has been observed or proposed in various wurtzite structured materials. This phase transition should occur around 70 GPa from the enthalpy calculations. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：345 / 348
页数：4
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