Atomistic simulations of the characteristics of TiSiN nanocomposites of various compositions
作者： J. Houska , J.E. Klemberg-Sapieha , L. Martinu
DOI: 10.1016/J.SURFCOAT.2009.04.021
关键词:
摘要: Abstract We performed classical molecular dynamics simulations of thermodynamically preferred structures Ti(50-x)SixN50 (x ≤ 0.3) nanocomposites various compositions containing up to a quarter million atoms. focus on the formation and growth TiN nanocrystals, investigate how Si content affects their number, size distribution, in them, thickness amorphous phase between them. observe 3 important cases, namely frequent large crystals below 3% Si, fine nanocrystalline (with quantitatively correct experimental crystal size) around 7% amorphization at above 15% Si. The results represent first attempt predict structure TiSiN or similar nanocomposite systems using simulations, they are compared with measurements material hardness electrical resistivity.
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