Interfaces such as grain boundaries (GBs) and heterointerfaces (HIs) are known to play a
crucial role in structure-property relationships of polycrystalline materials. While several …

For over three decades, the front-capturing level-set method has demonstrated its prowess
for the simulation, at the mesoscopic scale, of numerous mechanisms in the context of …

Atomistic simulations using the embedded atom method were employed to compute the
energies of 408 distinct grain boundaries in bcc Fe and Mo. This set includes grain …

Control of discontinuous and continuous precipitation is crucial for tailoring the
microstructure and mechanical properties of NiAl-strengthened steels. Through a …

Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so
simulation methods like density functional theory are routinely used to study their structure …

The control of segregation-induced grain boundary (GB) strengthening is a strategy for
improving the ductility and intergranular fracture of metals. In this work, by first-principles …

In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc
transition metals with a special focus on W, Mo and Fe using ab initio density functional …

In rapid phase transformations, interfaces are often driven far from equilibrium, and the
chemical potential may exhibit a jump across the interface. We develop a model for the …

The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic
degrees of freedom that define the character of a grain boundary. While numerous datasets …

In this paper, we present the results of grain growth simulations in three-dimensions using
an existing level set method. Most of the previous grain growth studies have been either …