TY - JOUR
T1 - An EAM Potential for the Dynamical Simulation of Ni-Al Alloys
AU - Jian-Hua Zhang, Shun-Qing Wu, Yu-Hua Wen & Zi-Zhong Zhu
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 253
EP - 261
PY - 2010
DA - 2010/01
SN - 1
DO - http://doi.org/10.4208/jams.022310.031210a
UR - https://global-sci.org/intro/article_detail/jams/8085.html
KW - embedded atom method, potential, Al-Ni alloy.
AB - <p style="text-align: justify;">An embedded atom method potential for Ni-Al alloys is developed. 
The expression of the embedded function is constructed by analogy 
with the density function theory. Both the repulsive function and 
the electron density function here have simple forms. The potential 
parameters of pure Al and Ni are fitted to the experimental values, 
including their lattice parameters, cohesive energies, vacancy 
formation energies and three elastic constants $(c_{11}, c_{12}, 
c_{13})$. The potential for the Ni-Al alloy are then constructed 
from the Ni and Al potentials. The equation of states and the phonon 
dispersion calculated by the present potential parameters are in 
good agreements with first-principles calculations and experimental 
data, indicating the reliability of the present potential.</p>