Session Q20: Focus Session: Engineering Interfaces for New Materials II: Surfaces

11:15 AM–2:03 PM, Wednesday, March 12, 2008
Morial Convention Center - 212

Sponsoring Units: DMP DCMP
Chair: Ted Einstein, University of Maryland

Abstract: Q20.00007 : Development of the EAM Potential for Fe-C Alloy Systems

12:27 PM–12:39 PM

Preview Abstract

Authors:

  Bohumir Jelinek
    (Mississippi State University)

  Jeff Houze
    (Mississippi State University)

  Sungho Kim
    (Mississippi State University)

  Amitava Moitra
    (Mississippi State University)

  Laalitha Liyagne
    (Mississippi State University)

  Mark Horstemeyer
    (Mississippi State University)

  Seong-Gon Kim
    (Mississippi State University)

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.