Configurational disorder effects on adatom mobilities on Ti1-xAlxN(001) surfaces from first principles

We use metastable NaCl-structure Ti0.5Al0.5N alloys to probe effects of configurational disorder on adatom surface diffusion dynamics which control phase stability and nanostructural evolution during film growth. First-principles calculations were employed to obtain energy potential maps of Ti and Al adsorption on an ordered TiN(001) reference surface and a disordered Ti0.5Al0.5N(001) solid-solution surface. The energetics of adatom migration on these surfaces are determined and compared to isolate effects of configurational disorder. The results show that alloy surface disorder dramatically reduces Ti adatom mobilities. Al adatoms, in sharp contrast, experience only small disorder-induced differences in migration dynamics.

Steneget, PeterLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)petst55 (author)
Tholander, ChristopherLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)chrth86 (author)
Tasnádi, FerencLinköpings universitet,Teoretisk Fysik,Tekniska högskolan(Swepub:liu)ferta55 (author)
Petrov, IvanLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)ivape26 (author)
Greene, Joseph ELinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)josgr17 (author)
Hultman, LarsLinköpings universitet,Tunnfilmsfysik,Tekniska högskolan(Swepub:liu)larhu75 (author)
Linköpings universitetTeoretisk Fysik (creator_code:org_t)

In:Physical Review B. Condensed Matter and Materials Physics: american physical society85:24, s. 245422-1098-01211550-235X

By the author/editor: Alling, Björn; Steneget, Peter; Tholander, Chris ...; Tasnádi, Ferenc; Petrov, Ivan; Greene, Joseph E; show more...; Hultman, Lars; show less...

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