Phase-field crystal modeling of compositional domain formation in ultrathin films

Srevatsan Muralidharan, Mikko Haataja

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Bulk-immiscible binary systems often form stress-induced miscible alloy phases when deposited on a substrate. Both alloying and surface dislocation formation lead to the decrease of the elastic strain energy, and the competition between these two strain-relaxation mechanisms gives rise to the emergence of pseudomorphic compositional nanoscale domains, often coexisting with a partially coherent single phase. In this work, we develop a phase-field crystal model for compositional patterning in monolayer aggregates of binary metallic systems. We first demonstrate that the model naturally incorporates the competition between alloying and misfit dislocations, and quantify the effects of misfit and line tension on equilibrium domain size. Then, we quantitatively relate the parameters of the phase-field crystal model to a specific system, CoAg/Ru(0001), and demonstrate that the simulations capture experimentally observed morphologies.

Original languageEnglish (US)
Article number126101
JournalPhysical review letters
Volume105
Issue number12
DOIs
StatePublished - Sep 17 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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