Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6700 K

The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 6700 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.该文件夹包含了密排六方（hexagonal close-packed，hcp）结构的Fe-Si-C合金在360 GPa、6700 K下的NPT系综（NPT ensemble）中的弛豫计算结果。本次从头算分子动力学（ab initio molecular dynamics）模拟采用维也纳从头算模拟包（Vienna Ab initio Simulation Package）完成。