TY - JOUR
T1 - Phase-field crystal modeling of compositional domain formation in ultrathin films
AU - Muralidharan, Srevatsan
AU - Haataja, Mikko
PY - 2010/9/17
Y1 - 2010/9/17
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77957115322&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77957115322&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.105.126101
DO - 10.1103/PhysRevLett.105.126101
M3 - Article
C2 - 20867659
AN - SCOPUS:77957115322
SN - 0031-9007
VL - 105
JO - Physical review letters
JF - Physical review letters
IS - 12
M1 - 126101
ER -