Heterogeneous catalysis is a vivid branch of traditional catalysis field, with the advantage of
high efficiency and being easily separated from reactants and products after reaction, and …

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

First-principles calculations of the Σ 5 (310)[001] symmetric tilt grain boundary in Cu with Bi,
Na, and Ag substitutional impurities provide evidence that in the phenomenon of Bi …

We investigate grain boundaries (GBs) in W–25 at.% Re alloys with special focus on the
segregation of Re to the GBs and the changes in their cohesive properties that arise …

The characteristics of grain boundaries and their influence on the mechanical properties
have become key issues in recent research on structural materials. Especially in …

The physical and mechanical properties of a Σ 5 (310)[001] symmetrical tilt grain boundary
(STGB) in body centred cubic (bcc) Fe are investigated by means of ab initio calculations …

Entropy‐stabilized oxide (ESO) research has primarily focused on discovering
unprecedented structures, chemistries, and properties in the single‐phase state. However …

A series of non-transition elements bound to the Ni Σ5 (012) symmetrical tilt grain boundary
(GB) and the (012) free surface (FS) systems has been studied by first-principles calculation …

The interface energetics of WC (0001)/WC (12 ̄ 10) grain boundaries and associated
Co/WC interfaces are calculated using density-functional theory. The effect of intergranular …

Understanding the interactions of solutes in a host material is a key factor for successful
alloy design. In this work, we focus on the effect of C, B, O, Fe, and Hf interactions in Mo on …