We present a systematic methodology, built within the Open Knowledgebase of Interatomic
Models (OpenKIM) framework (https://openkim. org), for quantifying properties of grain …

The spatial atomic correlations in liquids and glasses extend often significantly beyond the
nearest neighbors. Such correlations, called the medium-range order (MRO), affect many …

In liquids, phonons have a very short lifetime and the total potential energy does not depend
linearly on temperature. Thus it may appear that atomic vibrations in liquids cannot be …

Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, which
poses significant challenges in their processing and major concerns for damage tolerance …

Local icosahedral order and thermodynamics of amorphous Fe have been analyzed in
detail for models containing 3000 atoms, which were obtained by the molecular dynamics …

Atomic mechanism of homogeneous melting of bcc Fe is studied via monitoring
spatiotemporal arrangements of the liquid-like atoms, which are detected by the Lindemann …

Phase behaviors of binary alloys with an embedded atom model potential are investigated
using the thermodynamic perturbation theory. The free energies of the liquid and solid …

Isothermal crystallization of supercooled liquid and glassy Fe thin films has been studied via
molecular dynamics (MD) simulations with a many-body potential of the embedded atom …

The development of the generation IV reactors calls for radiation resistant materials. This
thesis proposes that the newly developed single phase solid solution of high-entropy alloys …

Wide-ranging inter-atomic potentials are necessary for modeling many problems in material
physics that involve multiple atomic environments and phases. The domains of …