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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…
Pressure-induced phase transition in the electronic structure of palladium nitride
Daniel Åberg, Paul Erhart, Jonathan Crowhurst +3
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite…
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…
Thermodynamic ground states of platinum metal nitrides
Daniel Åberg, Babak Sadigh, Jonathan Crowhurst +1
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the…
The Urbach tail in silica glass from first principles
Babak Sadigh, Paul Erhart, Daniel Åberg +3
We present density-functional theory calculations of the optical absorption spectra of silica glass for temperatures up to 2400 K. The calculated spectra exhibit exponential tails…