We use an analytical model to propose candidate compositionally complex alloys of the Mo-
Nb-Ta-W family with optimal yield stress. We then introduce a computationally tractable …

Herein, extensive computational modelling and experimental measurements to explore the
effects of partial substitution of Ta with Ti in a series of Ti x Ta 2-x NbZrMo (x= 0.25, 0.5, 0.75 …

Systematic first-principles calculations were performed to study the lattice dynamics of Yb 14
MnSb 11 and hence to obtain a wide range of its thermodynamic properties at high …

In order to elucidate the origin of excellent mechanical properties of high-entropy alloys
(HEA), it is essential to develop the atomic-level depiction of defect structures, taking into …

It was recently found that nanowires of PbTiO 3 synthesized through an intermediate pre-
perovskite phase exhibit enhanced spontaneous polarization. Here we investigated the pre …

This study investigates the temperature-and pressure-dependent thermodynamic and
mechanical properties of zirconium oxides and suboxides, which is critical for understanding …

As multi-principal element alloys (MPEAs) continue to draw attention from researchers, there
is a growing demand for MPEAs with a combination of body-centered cubic (BCC) and face …

The lattice dynamics and finite-temperature thermodynamic and mechanical properties of
three Zr 3 O polymorphs, including rhombohedral (R3− c), rhombohedral (R32), and …

We have applied the first-principles method to predict the phase stability, elastic and
thermodynamic properties of ternary (AlCrFe, AlCrNi, CrFeNi and AlFeNi) and quaternary …

The structural, mechanical, and thermodynamic properties of refractory metals Rh, Ir, W, Ta,
Nb, Mo, Re, and Os have been systematically investigated by first-principles calculations …