Molecular Dynamics Study of Bulk Properties of Polycrystalline NiTi

Molecular dynamics (MD) simulations were carried out to study the bulk polycrystalline properties of NiTi. Thermally driven phase transitions NiTi between martensite and austenitewere simulated using single crystalline simulation domains. With external stress boundary conditions, MD successfully predicted experimentally observed transformation temperatures polycrystalline. Elastic characteristics domains that consist realistic disorientations grain structures. The existence disorientation lowered potential energy domain, which led more elastic modulus prediction. Analysis showed major difference structures is atomic distribution.