Crystal MD:Molecular Dynamic Simulation Software for Metal with BCC Structure

• 作者: Boyao Zhang Changjun Hu He Bai Jue Wang Xinfu He
• 来源期刊: 国际计算机前沿大会会议论文集
• 学科: 社会科学
• 关键词: IRRADIATION effect Molecular dynamics CRYSTAL STRUCTURE HIGH-PERFORMANCE COMPUTING
• 年，卷（期）: 2015,（B12）
• 页码范围: 61-63
• 页数: 3页
• 分类号: C5

摘要

Material irradiation effect plays an important role in material science.However,it is lack of high-throughput irradiation facility and process of evolution and development,which lead to lack of basic scientific theory about atomic scale materials design and development guidance.High-performance computing for simulation makes deeply understanding of micro-level-material possible.In this paper,a new data structure is proposed for the parallel simulation of metal materials evolution with crystal structure under irradiation defects.Compared with LAMMPS and IMD,which are two popular molecular dynamic simulation versions,our method takes much less memory on multi-core clusters.