Ab-initio Study of Pressure Evolution of Structural, Mechanical and Magnetic Properties of Cementite (Fe3C) Phase

被引：1
|
作者：
Gorai, S. [1 ]
Ghosh, P. S. [2 ]
Bhattacharya, C. [1 ]
Arya, A. [2 ]
机构：
[1] Bhabha Atom Res Ctr, Theoret Phys Sect, Bombay 400085, Maharashtra, India
[2] Bhabha Atom Res Ctr, Div Mat Sci, Bombay 400085, Maharashtra, India
来源：
62ND DAE SOLID STATE PHYSICS SYMPOSIUM | 2018年 / 1942卷
关键词：
IRON CARBIDE; CARBON; EQUATION; STATE; GPA;
D O I：
10.1063/1.5028596
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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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页数：4
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