| A Calculation Approach to Elastic Constants of Crystallines at High Pressure and Finite Temperature |
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| 作者姓名： | 向士凯 经福谦 等 |
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| 作者单位： | [1]LaboratoryforShockWaveandDetonationPhysicsResearch,SouthwestInstituteofFluidPhysics,POBox919－111,Mianyang621900 [2]LaboratoryforShockWaveandDetonationPhysicsResearch,SouthwestInstituteofFluidPhysics,POBo |
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| 摘 要： | Elastic constants of Na and Li metals are calculated successfully for temperatures up to 350K and pressures up to 30GPa using a scheme without involving any adjustable parameter.Elastic constants are assumed to depend only on an effective pair potential that is only determined by the average interatomic distance.Temperature has an effect on elastic constants by way of charging the equilibrium.The elastic constants can be obtained by fitting the relationship between total energy and strain tensor using the new set of lattice parameters obtained by calculating displacement of atoms at the finite temperature and at a fixed pressure.The relationship between the effective pair potential and the interatiomic distance is fitted by using a series of data of cohesive energy corresponding to lattice parameters.
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| 关 键 词： | 晶体 高压 有限温度 弹性常数计算法 |
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