477 citations · 4.6k across the 66 of their papers we have counts for
8 papers · 1 filter
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…
Calculation of the substitutional fraction of ion-implanted He in an Fe target
Paul Erhart, Jaime Marian
Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to re…
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…
Association of oxygen vacancies with impurity metal ions in lead titanate
Paul Erhart, Rüdiger-Albert Eichel, Petra Träskelin +1
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated…
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…
Intrinsic point defects in aluminum antimonide
Daniel Åberg, Paul Erhart, Andrew J. Williamson +1
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimon…
Extrinsic point defects in aluminum antimonide
Paul Erhart, Daniel Åberg, Vincenzo Lordi
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using fir…