Molecular dynamics simulation of oxide thin film growth: Importance of the inter-atomic interaction potential

作者：Georgieva Violeta^*; Todorov Ilian T; Bogaerts Annemie

来源：Chemical Physics Letters, 2010, 485(4-6): 315-319.

DOI：10.1016/j.cplett.2009.12.067

A molecular dynamics (MD) study of Mg(x)Al(y)O(z) thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films.

• 出版日期2010-1-26