TY - JOUR
T1 - Semi-ab initio interionic potential for gadolinia-doped ceria
AU - Cui, Zhiwei
AU - Sun, Yi
AU - Chen, Yunjun
AU - Qu, Jianmin
PY - 2011/4/8
Y1 - 2011/4/8
N2 - In the current work, a set of semi-ab initio interionic pair potentials in a concise functional form with parameters for gadolinia-doped ceria (GDC) systems is derived via the Chen-Mobius lattice inversion and ab initio quantum-chemical calculation. The quality of the proposed potentials is verified by molecular dynamics simulations of CeO2 and A2O 3 (A = Ce and Gd) on their static properties, doped concentrations and temperature dependence of lattice constants, mean-square displacements, pair correlation functions and elastic constants. Simulation results are consistent with corresponding experimental data, showing that the new form is valid over a wide range of interionic separations and applicable for describing structural properties of ionic solids.
AB - In the current work, a set of semi-ab initio interionic pair potentials in a concise functional form with parameters for gadolinia-doped ceria (GDC) systems is derived via the Chen-Mobius lattice inversion and ab initio quantum-chemical calculation. The quality of the proposed potentials is verified by molecular dynamics simulations of CeO2 and A2O 3 (A = Ce and Gd) on their static properties, doped concentrations and temperature dependence of lattice constants, mean-square displacements, pair correlation functions and elastic constants. Simulation results are consistent with corresponding experimental data, showing that the new form is valid over a wide range of interionic separations and applicable for describing structural properties of ionic solids.
KW - Gadolinia-doped ceria
KW - Lattice inversion
KW - Molecular dynamics simulation
KW - Quantum-chemical calculations
UR - http://www.scopus.com/inward/record.url?scp=79953734626&partnerID=8YFLogxK
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U2 - 10.1016/j.ssi.2011.02.008
DO - 10.1016/j.ssi.2011.02.008
M3 - Article
AN - SCOPUS:79953734626
SN - 0167-2738
VL - 187
SP - 8
EP - 18
JO - Solid State Ionics
JF - Solid State Ionics
IS - 1
ER -