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Structural Study of FeC:A First Principles Approach


Affiliations
1 Department of Science & Humanities, B.&B. Institute of Technology, Vallabh Vidyanagar, Gujarat, India
2 Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India
 

Iron Carbide exist in earth's lower mantle and it crystallize in various crystallographic structure depending upon the thermodynamic conditions. The thermodynamic state of lower earth region are quite complicated due to simultaneous effect of pressure and/or temperature. In such a situation the study of pressure dependent properties of FeC is important. In the present paper, we report the structural properties of FeC using first principles calculations. The structural properties are studied at various pressures in order to determine the high pressure behavior of this carbide in rock salt structure. The computed properties agree well with the previously reported results. One of the most important properties of the material is the pressure induced structural phase transition from one phase to another. In the present study, we do not observe any structural phase transition from rock salt structured FeC to CsCl structured FeC up to 100 GPa. The present results are also useful as FeC is refractory carbide, a material of great technological importance at non ambient conditions.

Keywords

Structural Properties, Density Functional Theory.
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  • Structural Study of FeC:A First Principles Approach

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Authors

S. G. Khambholja
Department of Science & Humanities, B.&B. Institute of Technology, Vallabh Vidyanagar, Gujarat, India
B. Y. Thakore
Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India
A. R. Jani
Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India

Abstract


Iron Carbide exist in earth's lower mantle and it crystallize in various crystallographic structure depending upon the thermodynamic conditions. The thermodynamic state of lower earth region are quite complicated due to simultaneous effect of pressure and/or temperature. In such a situation the study of pressure dependent properties of FeC is important. In the present paper, we report the structural properties of FeC using first principles calculations. The structural properties are studied at various pressures in order to determine the high pressure behavior of this carbide in rock salt structure. The computed properties agree well with the previously reported results. One of the most important properties of the material is the pressure induced structural phase transition from one phase to another. In the present study, we do not observe any structural phase transition from rock salt structured FeC to CsCl structured FeC up to 100 GPa. The present results are also useful as FeC is refractory carbide, a material of great technological importance at non ambient conditions.

Keywords


Structural Properties, Density Functional Theory.