TY - JOUR
T1 - Atomic diffusion in the FeAl alloy
T2 - A research via the kinetic Monte Carlo method
AU - Manrique Castillo, Erich Víctor
AU - Reyes Navarro, Felipe Américo
N1 - Publisher Copyright:
© 2018 Chulalognkorn University.
PY - 2018
Y1 - 2018
N2 - For a binary alloy with an ordered structure B2, we research the atomic migration by means of kinetic Monte Carlo simulations, where the atomic migration results from the exchange of positions between an atom and a vacancy in a rigid lattice. The atomistic kinetic model we used is based on the jump rate theory and the residence time algorithm, wherein we consider the pair interactions between neighbours up to the next-nearest neighbours. Likewise, we determine the ratio of the diffusion coefficients as a function of temperature and investigate the antiphase boundary mobility in the last stages of the ordering process. Furthermore, we calculate the autocorrelation function, which reveals that, in the lattice, not only the vacancy makes highly correlated jumps at low temperatures but the atoms jump to positions of their sub-lattice at moderate temperatures.
AB - For a binary alloy with an ordered structure B2, we research the atomic migration by means of kinetic Monte Carlo simulations, where the atomic migration results from the exchange of positions between an atom and a vacancy in a rigid lattice. The atomistic kinetic model we used is based on the jump rate theory and the residence time algorithm, wherein we consider the pair interactions between neighbours up to the next-nearest neighbours. Likewise, we determine the ratio of the diffusion coefficients as a function of temperature and investigate the antiphase boundary mobility in the last stages of the ordering process. Furthermore, we calculate the autocorrelation function, which reveals that, in the lattice, not only the vacancy makes highly correlated jumps at low temperatures but the atoms jump to positions of their sub-lattice at moderate temperatures.
KW - Diffusion
KW - Kinetic Monte Carlo method
KW - Numerical simulations
KW - Phase transitions
UR - http://www.scopus.com/inward/record.url?scp=85049572623&partnerID=8YFLogxK
U2 - 10.14456/jmmm.2018.7
DO - 10.14456/jmmm.2018.7
M3 - Artículo
AN - SCOPUS:85049572623
SN - 0857-6149
VL - 28
SP - 39
EP - 51
JO - Journal of Metals, Materials and Minerals
JF - Journal of Metals, Materials and Minerals
IS - 1
ER -