简介:ElasticconstantsofNaandLimetalsarecalculatedsuccessfullyfortemperaturesupto350Kandpressuresupto30GPausingaschemewithoutinvolvinganyadjustableparameter.Elasticconstantsareassumedtodependonlyonaneffectivepairpotentialthatisonlydeterminedbytheaverageinteratomicdistance.Temperaturehasaneffectonelasticconstantsbywayofchargingtheequilibrium.Theelasticconstantscanbeobtainedbyfittingtherelationshipbetweentotalenergyandstraintensorusingthenewsetoflatticeparametersobtainedbycalculatingdisplacementofatomsatthefinitetemperatureandatafixedpressure.Therelationshipbetweentheeffectivepairpotentialandtheinteratiomicdistanceisfittedbyusingaseriesofdataofcohesiveenergycorrespondingtolatticeparameters.