In this paper first a generally valid model is derived from the two fundamental equations of
Gibbs for temperature and composition dependences of all types of interfacial energies. This …

The structure and energy of grain boundaries (GBs) are essential for predicting the
properties of polycrystalline materials. In this work, we use high-throughput density …

Body-centered cubic refractory metallic materials exhibit excellent high-temperature
strength, but often suffer from brittle intergranular fracture due to the recrystallization-induced …

The inherent brittleness of the refractory metal tungsten represents a major challenge for its
application as divertor material in future nuclear fusion reactors. Grain refinement to the …

In this study we investigate Zn liquid metal embrittlement at Fe grain boundaries (GBs) by
employing ab initio density functional theory (DFT) simulations. We consider three different …

The challenge of sintering ultrafine-grained refractory metals and alloys to full density is
hereby addressed by pressureless two-step sintering in tungsten-rhenium alloy and pure …

We report a computational discovery of novel grain boundary structures and multiple grain
boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten …

Elemental segregation can pronouncedly affect the cohesion of grain boundary (GB), which
shows tremendous potential in altering the thermal stability and mechanical properties of …

As one of the important ways to improve surface properties of Ti alloys, the boride layer
prepared by the pack boriding is closely related to the growth and morphology of TiB …

The design of metallic alloys with superior properties requires a deep understanding of the
atomistic processes governing the materials behavior. In this paper, we present results …