화학공학소재연구정보센터
Materials Science Forum, Vol.383, 171-175, 2002
Charge-transfer interaction potential for AIN
A realistic representation of nitrides in all forms, crystalline and amorphous demands the use of interaction potentials which are able to properly reproduce the local changes in coordination that take place in this important family of materials. In order to extend the collection of charge-transfer interaction potentials to be able to simulate nitrides and oxynitrides, the AlN interaction potential of this kind has been parameterised. Some preliminary results which validate its capabilities to reproduce basic characteristics of this material are presented.