Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India.
Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India.
Sci Rep. 2017 Aug 4;7(1):7337. doi: 10.1038/s41598-017-07809-1.
Structural phase transformation in bulk single crystal Cu in different orientation under shock loading of different intensities has been investigated in this article. Atomistic simulations, such as, classical molecular dynamics using embedded atom method (EAM) interatomic potential and ab-initio based molecular dynamics simulations, have been carried out to demonstrate FCC-to-BCT phase transformation under shock loading of 〈100〉 oriented bulk single crystal copper. Simulated x-ray diffraction patterns have been utilized to confirm the structural phase transformation before shock-induced melting in Cu(100).
本文研究了不同强度冲击加载下不同取向的块状单晶铜中的结构相变。采用嵌入原子法（EAM）原子间势的经典分子动力学和基于第一性原理的分子动力学模拟等原子模拟方法，对〈100〉取向的块状单晶铜在冲击加载下的 FCC 到 BCT 相变进行了研究。利用模拟的 X 射线衍射图谱证实了冲击诱导熔化前 Cu(100)中的结构相变。
