Liquid lead (Pb)-and lead–bismuth eutectic (LBE)-cooled fast neutron reactors (Gen-IV
LFRs) are one of the most technologically mature fission reactor technologies, due to their …

Grain boundary engineering (GBE) plays an important role in the design of new
polycrystalline materials with enhanced mechanical properties. This approach has been …

The segregation of transition metal elements to grain boundaries in steels plays a critical
role in determining their cohesion. Here, we investigate the segregation, co-segregation …

In this paper, the corrosion properties of austenitic steel with and without protection of Fe 3 O
4 scale was investigated based on first-principles calculations. The results show that lead …

Substantial disagreement exists for segregation energies between experimentally measured
and first principles calculated values. To resolve this standing issue, we computed …

Liquid-metal embrittlement (LME) of galvanized (Zn-coated) advanced high-strength steels
is a long-known problem in materials science. Here we reveal the initial microstructural …

We performed first-principles calculations to determine the effects of 14 metallic solutes on
twin boundary (TB) energy and strength/embrittlement in Ti alloys, with Ti {1 0 1¯ 2} and {1 0 …

The adhesion of protective hard coatings to the substrate is one of the most important
parameters that influence the performance of metal cutting tools. By a combination of high …

Abstract Machine learning interatomic potentials (ML-IAPs) enable quantum-accurate,
classical molecular dynamics simulations of large systems, beyond reach of density …

To advance the development of high-strength polycrystalline metallic materials towards
achieving carbon neutrality, it is essential to design materials in which the atomic level …