The diffusivities of substitutional impurity elements in iron have been computed with ab inito
electronic density functional techniques, using exchange-correlation functional PW91 …

Molecular dynamics simulations are used to investigate the atomic effects of carbon (C)
addition in Fe on the martensitic phase transformation in the presence of pre-existing defects …

Reducing hydrogen embrittlement in the low‐cost Fe─ C based steels have the potential to
significantly impact the development of hydrogen energy technologies. Molecular dynamics …

We used classical molecular dynamics simulation to study the ferrite–austenite phase
transformation of iron in the vicinity of a phase boundary to cementite. When heating a ferrite …

This study investigates the effect of C on the deformation mechanisms in Fe–C alloys by
molecular dynamics simulations. In uniaxial tensile simulations, the face-centered-cubic (fcc) …

Zener ordering is a phenomenon that octahedral interstitial atoms such as carbon occupy
the same sublattice inside bcc matrix such as iron. The original formulation relies on a mean …

The kinetic coefficients (μ) for the fcc Fe-(0–0.5 wt%) C alloy solidification and melting were
investigated using molecular dynamics simulations. The activation energy for the diffusion of …

In this study, the roles of alloying element Mn and nanovoid defects in the deformation
behaviour of Fe–Mn twin crystals are investigated with molecular dynamics (MD) tensile test …

Abstract Metropolis Monte Carlo is used to investigate the Zener ordering as the carbon
content of body centered cubic iron is increased. Thanks to a fast simulation algorithm, the …

Faculty of Science and Technology 1909. 73 pp. Uppsala: Acta Universitatis Upsaliensis.
ISBN 978-91-513-0884-5. The design and development of new multifunctional materials that …