Atomic calculation of elastic constants for fcc metals: ab-initio and semiempirical approach

摘要

We demonstrate a quality of ab initio pseudopotential and semiempirical embedding atom method potential for three monoatomic fcc metals: copper, nickel and aluminium. The potentials are tested by computing basic equilibrium bulk properties, namely equilibrium lattice constant, bulk modulus and three second-order elastic constants. Two different approximations for ab initio calculation are used. The obtained results have proved that tests of potential ability to reproduce the bulk properties are necessary for further computer modelling of more complex phenomena in metals such as defects or alternative structure phases.