Atomistic modeling of thermodynamic equilibrium and polymorphism of iron

An infinite swapping approach to the rare-event sampling problem

(2011) Nuria Plattner et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the magnetic potential for α-Fe

(2011) S Chiesa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anharmonicity and Quantum Effects in Thermal Expansion of an Invar Alloy

(2011) Toshihiko Yokoyama et al.   PHYSICAL REVIEW LETTERS

Magnetic Bond-Order Potential for Iron

(2011) M. Mrovec et al.   PHYSICAL REVIEW LETTERS

Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison betweenab initiocalculations and empirical potentials

(2010) Lisa Ventelon et al.   PHILOSOPHICAL MAGAZINE

Magnetic cluster expansion model for bcc-fcc transitions in Fe and Fe-Cr alloys

(2010) M. Yu. Lavrentiev et al.   PHYSICAL REVIEW B

Semi-empirical atomistic study of point defect properties in BCC transition metals

(2009) Pär A.T. Olsson   COMPUTATIONAL MATERIALS SCIENCE

Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation

(2009) A B Belonoshko et al.   NEW JOURNAL OF PHYSICS

The non-degenerate core structure of a ½⟨111⟩ screw dislocation in bcc transition metals modelled using Finnis–Sinclair potentials: The necessary and sufficient conditions

(2009) S. Chiesa et al.   PHILOSOPHICAL MAGAZINE

Free energy of a⟨110⟩dumbbell interstitial defect in bcc Fe: Harmonic and anharmonic contributions

(2009) S. Chiesa et al.   PHYSICAL REVIEW B

Interatomic potentials for simulating radiation damage effects in metals

(2008) Kai Nordlund et al.   COMPTES RENDUS PHYSIQUE

Characterization of Fe potentials with respect to the stability of the bcc and fcc phase

(2008) Cemal Engin et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Magnetic tight binding and the iron-chromium enthalpy anomaly

(2008) Anthony T. Paxton et al.   PHYSICAL REVIEW B

Large-scale simulation of the spin-lattice dynamics in ferromagnetic iron

(2008) Pui-Wai Ma et al.   PHYSICAL REVIEW B