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

He Bai1; Changjun Hu1; Xinfu He2; Boyao Zhang3; Jue Wang3

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

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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.

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来源
《国际计算机前沿大会会议论文集》 |2015年第B12期|P.61-63|共3页
作者
He Bai1; Changjun Hu1; Xinfu He2; Boyao Zhang3; Jue Wang3;
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作者单位

[1]University of Science and Technology Beijing,Beijing,China;

[1]University of Science and Technology Beijing,Beijing,China;

[2]China Institute of Atomic Energy,Beijing,China;

[3]Supercomputing Center,Computer Network Information Center,Chinese Academy of Science,Beijing,China;

[3]Supercomputing Center,Computer Network Information Center,Chinese Academy of Science,Beijing,China;

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原文格式 PDF
正文语种 CHI
中图分类社会科学丛书、文集、连续性出版物;
关键词
Irradiation effect; Molecular dynamics; Crystal structure; High-performance computing;

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2. A Molecular Dynamics Study on the Effects of Lattice Defects on the Phase Transformation from BCC to FCC Structures [J] . Takuya Uehara . 材料科学与应用期刊（英文） . 2019,第8期
3. Study on Ultra-Short Laser Pulse Ablation of Metals by Molecular Dynamics Simulation [J] . 刘璇 ,王扬 ,赵丽杰 . 北京理工大学学报：英文版 . 2006,第4期
4. Molecular Dynamics Simulation of Liquid Noble Metals Au and Ag [J] . 李庆春 ,陈魁英 . 材料科学技术：英文版 . 1992,第6期
5. Solvothermal syntheses and crystal structures of polycarboxylatemetal polymers with double-chain structure [C] . . 第四届全国配位化学会议 . 2001
6. Study of carbohydrate-carbohydrate interaction：Total synthesis of two deoxy Lewis pentaosyl glycosphingolipids and molecular dynamics simulations of Lewis cluster [A] . 罗蕴 . 2007

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

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