Phase Diagram and Superabundant Vacancy Formation in Cr-H Alloys

First-principles study of superabundant vacancy formation in metal hydrides.

Recent experiments have established the generality of superabundant vacancies (SAV) formation in metal hydrides. Aiming to elucidate this intriguing phenomenon and to clarify previous interpretations, we employ density-functional theory to investigate atomic mechanisms of SAV formation in fcc hydrides of Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au. We have found that upon H insertion, vacancy formation ...

Effect of pressure on phase stability in Fe-Cr alloys

Phase stability and elastic properties of Cr-V alloys.

V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr-V binary alloys. The cluster expansion study reveals the formation of various ...

Phase diagram and magnetocaloric effect of CoMnGe1−xSnx alloys

We propose the phase diagram of a new pseudo-ternary compound, CoMnGe1−xSnx, in the range x≤0.1. Our phase diagram is a result of magnetic and calometric measurements. We demonstrate the appearance of a hysteretic magnetostructural phase transition in the range x = 0.04 to x = 0.055, similar to that observed in CoMnGe under hydrostatic pressure. From magnetisation measurements, we show that the...

Nanoscale Phase Evolution during Continuum Decomposition of Fe-Cr Alloys

The continuum decomposition of the Fe-Cr alloys from initial phase separation to steady-state coarsening with concentrations varying from 25 at % Cr and 30 at % Cr to 33 at % Cr aged at 750 K was studied by utilizing three-dimensional phase-field simulations. The dynamic stages of separation of nanoscale Cr-enriched α' phase were distinguished by the evolution of the volume fraction, particle n...