Atomistic simulations such as molecular dynamics and Monte Carlo are widely used for
understanding the material's behavior at a more fundamental level, eg, at the atomic level …

We present a detailed theoretical study of segregation and strengthening/embrittling energy
of sp-elements from the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Austenitic stainless steels are commonly used materials for in-core components of nuclear
light water reactors. In service, such components are exposed to harsh conditions: intense …

The performance of four recent semi-empirical interatomic potentials for iron, developed or
used within the FP6 Perfect Project, is evaluated by comparing them between themselves …

Indentation is one of the most widely used methods to determine the characteristics of
metallic materials. Molecular dynamics (MD) simulations are a powerful tool to investigate …

This article describes nonequilibrium techniques for the calculation of free energies of solids
using molecular dynamics (MD) simulations. These methods provide an alternative to …

Advanced synchrotron radiation focusing down to a size of 300 nm has been used to
visualize nanoscale phase separation in the K 0.8 Fe 1.6 Se 2 superconducting system …

The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …

Amorphous carbon films have attracted substantial interest due to their exceptional
mechanical and tribological properties. Previous studies revealed that the amorphous …