TY - JOUR
T1 - Development of semi- Ab initio interionic potential for CaO and MgO
AU - Cui, Zhiwei
AU - Sun, Yi
AU - Qu, Jianmin
PY - 2013/10/1
Y1 - 2013/10/1
N2 - In this paper, we propose a novel method to derive the interionic potentials for CaO and MgO in conjunction with ab initio calculation and empirical three-body interaction. By using the Chen-Mobius lattice inversion, the pairwise interaction between cations and anions can be evaluated from multiple virtual structures. The quantum-chemistry calculation is carried out to derive the short-range potential for the same species of ions. Empirical three-body interactions are then adopted to heal the drawbacks arising from purely pairwise potential, such as Cauchy relation. The proposed potential is verified by molecular dynamics simulations of some primary properties, including pressure and temperature dependence of lattice constant, elastic constants and phase transition of CaO and MgO. Simulation results are in good agreement with the existing experimental data and ab initio calculations, showing that the developed potentials are valid over a wide range of interionic separations. It is believed that this approach can be readily extended into other materials.
AB - In this paper, we propose a novel method to derive the interionic potentials for CaO and MgO in conjunction with ab initio calculation and empirical three-body interaction. By using the Chen-Mobius lattice inversion, the pairwise interaction between cations and anions can be evaluated from multiple virtual structures. The quantum-chemistry calculation is carried out to derive the short-range potential for the same species of ions. Empirical three-body interactions are then adopted to heal the drawbacks arising from purely pairwise potential, such as Cauchy relation. The proposed potential is verified by molecular dynamics simulations of some primary properties, including pressure and temperature dependence of lattice constant, elastic constants and phase transition of CaO and MgO. Simulation results are in good agreement with the existing experimental data and ab initio calculations, showing that the developed potentials are valid over a wide range of interionic separations. It is believed that this approach can be readily extended into other materials.
KW - Chen-Mobius lattice inversion
KW - ab initio
KW - elastic constants
KW - interionic potential
KW - molecular dynamics simulation
UR - http://www.scopus.com/inward/record.url?scp=84885623302&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84885623302&partnerID=8YFLogxK
U2 - 10.1080/08927022.2013.784759
DO - 10.1080/08927022.2013.784759
M3 - Article
AN - SCOPUS:84885623302
SN - 0892-7022
VL - 39
SP - 956
EP - 967
JO - Molecular Simulation
JF - Molecular Simulation
IS - 12
ER -