Developing pair potentials for simulating radiation damage in complex oxides

被引：49
|
作者：
Thomas, BS
Marks, NA
Begg, BD
机构：
[1] Australian Nucl Sci & Technol Org, Menai, NSW 2234, Australia
[2] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2005年 / 228卷
关键词：
empirical potential; oxide; perovskite; radiation damage; simulation; MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; PROGRAM;
D O I：
10.1016/j.nimb.2004.10.058
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
Atomistic simulation of radiation damage in oxides is a relatively new field compared to similar work in metals and semiconductors, and presents new challenges. We describe the development of a simplified empirical model for the (Sr1-3x/2Lax)TiO3 perovskite system, which contains partially-ordered cation vacancies and has interesting radiation resistance properties. Pair potential parameters are fitted to a range of experimental and new ab initio data, and the resulting model accurately reproduces important properties of the system, including local cation ordering effects. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：288 / 292
页数：5
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