BARC/PUB/2018/0013

 
 

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

 
     
 
Author(s)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.
(MSD)

Source

AIP Conference Proceedings, 2018. Vol. 1942: pp. 030015.1-030015.4

ABSTRACT

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

 
 
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