HPC MSU

Publication Abstract

Development of the EAM Potential for Fe-C Alloy Systems

Jelinek, B., Houze, J., Kim, S., Moitra, A., Liyanage, Laalitha S. I., Horstemeyer, M., & Kim, S. (2008). Development of the EAM Potential for Fe-C Alloy Systems. The American Physical Society, March 10-14, 2008. New Orleans, La..

Abstract

The ab-initio calculations based on density functional theory (DFT) are performed for Fe and C in their ground state crystal structures. Heats of formation are then calculated for different Fe-C alloy compounds. The lattice constant (volume), bulk modulus and shear moduli for cementite are determined from the total energy calculations. These material parameters are then used to construct the Spline-based Embedded-Atom Method (Spline EAM) potentials for Fe-C alloy systems. The results of the new potential are compared with the results of ab-initio calculations.