Determination of Interatomic Potential by Ab-Initio Periodic Calculation for MgO

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概要

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• Interatomic potentials between Mg-O and O-O in MgO crystal are determined using the crystal energy surface obtained by an ab-initio periodic calculation. A flexible form of the interatomic potential is proposed and applied to the determination of the interatomic potentials. The dielectric constant, bulk modulus and temperature to the determination of the interatomic potentials. The dielectric constant, bulk modulus and temperature dependence of the crystal structure are calculated bynamics and molecular dynamics (MD) methods using the interatomic potential obtained. It is found that the obtained interained interatomic potential well reproduces these properities for MgO. Phase transition from rocksalt structure ro CsCl structure is observed under am isostatic pressure of 80 GPa at 300K in the MD simulation.

• 社団法人応用物理学会の論文
• 1996-06-15

著者

• Kamiya Toshio

  Department Of Inorganic Materials Faculty Of Engineering Tokyo Institute Of Technology

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