Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride
作者： Priya Vashishta , Rajiv K. Kalia , Aiichiro Nakano , José Pedro Rino ,
DOI: 10.1063/1.3525983
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摘要: An effective interatomic interaction potential for AlN is proposed. The consists of two-body and three-body covalent interactions. includes steric repulsions due to atomic sizes, Coulomb interactions resulting from charge transfer between atoms, charge-induced dipole-interactions the electronic polarizability ions, induced dipole–dipole (van der Waals) characters Al–N–Al N–Al–N bonds are described by potential. proposed a modification Stillinger–Weber form describe Si. Using molecular dynamics method, used study structural, elastic, dynamical properties crystalline amorphous states several densities temperatures. structural energy wurtzite (2H) structure has lowest energy, followed zinc-blende rock-salt (RS) structures. pressure transformation w...
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