385 citations · 617 across the 8 of their papers we have counts for
8 papers
Phase stability of Ni-Al nanoparticles
Susana Ramos de Debiaggi, Jose Miguel Campillo-Robles, Alejandro Caro
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and fo…
Relative relevance of mobility and driving force on edge dislocation climb by the vacancy mechanism
Enrique Martinez, Alankar Alankar, Alfredo Caro +1
In this work we examine the driving force for edge dislocations to climb in -Fe from atomistic and mesoscale viewpoints. We study the bias for the climb process depending on the…
Langevin dynamics with spatial correlations as a model for electron-phonon coupling
A. Tamm, M. Caro, A. Caro +3
Stochastic Langevin dynamics has been traditionally used as a tool to describe non-equilibrium processes. When utilized in systems with collective modes, traditional Langevin dynam…
First-principles study of point defects at semicoherent interface
Erki Metsanurk, Alfredo Caro, Artur Tamm +2
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precis…
Interatomic potential for the compound-forming Li-Pb liquid alloy
Alberto Fraile, Santiago Cuesta-López, Alfredo Caro +2
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb syste…
A scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
Babak Sadigh, Paul Erhart, Alexander Stukowski +3
We present an extension of the semi-grandcanonical (SGC) ensemble that we refer to as the variance-constrained semi-grandcanonical (VC-SGC) ensemble. It allows for transmutation Mo…
Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations
Paul Erhart, Alfredo Caro, Magdalena Serrano de Caro +1
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical inter…
Are there stable long-range ordered Fe(1-x)Cr(x) compounds?
Paul Erhart, Babak Sadigh, Alfredo Caro
The heat of formation of Fe-Cr alloys undergoes an anomalous change of sign at small Cr concentrations. This observation raises the question whether there are intermetallic phases…