Many-Body Interatomic Potential for Refractory Carbides

Many-Body Interatomic Potential for Refractory Carbides

Force-based many-body interatomic potential for ZrC,
Ju Li, Dongyi Liao, Sidney Yip, Reza Najafabadi and Lynne Ecker,
Journal of Applied Physics 93 (2003) 9072-85.

We have developed a robust many-body interatomic potential expression for refractory carbides. Although we have only parameterized ZrC, the same form is expected to perform well on TiC, HfC, TaC and NbC. Please contact us if you are interested in using this potential for these systems.

The source code of a molecular dynamics program implementing this potential is placed in Program/, and a conjugate gradient relaxation code is put at Program/Relax/. Especially you may want to look at Program/interatomic.c as a pseudo-code for writing your own program. The C macros for matrix-vector operations can be found in VecMat3.h, and those for scalar operations in Scalar.h.

The nonlinear parameter fitting program is put in Program/Fitting/.

Email:, phone: 614-292-9743.