Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 2000 K LiYunguo VocadloLidunka BrodholtJohn 2019 The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 2000 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package. <br>