Over the past decade, topological materials—in which the topology of electron bands in the
bulk material leads to robust, unconventional surface states and electromagnetism—have …

To design a high-performance Cu–Ti intermetallic coating, first-principles calculation is
conducted to systematically investigate the phase stability, mechanical and electronic …

The orthorhombic ZrAl-type aluminides are attractive high temperature materials due to the
excellent oxidation resistance and high strength. However, the structural and mechanical …

Structural, elastic, and thermal properties of the hexagonal TM 5 Al 3 C (TM= Zr, Hf, and Ta)
carbides were investigated using first-principles calculations based on density functional …

In order to obtain a better understanding of the phase stabilities and mechanical behaviors
of Cu 3 Sn compounds, we performed first-principles calculations to predict the structural …

Medium-range ordering (MRO) and structural heterogeneity in Zr-Cu-Co-Al metallic glasses
(MGs) are characterized and their influence on ductility is investigated. Angular correlation …

First-principles method is performed to systematically investigates structural, phase stability
and mechanical properties for the Laves phases MCo 2 (M= Sc, Ti, Y, Zr, Nb, Hf, Ta) with …

To improve the mechanical and thermodynamic properties of ZrAl 2 high-temperature alloy,
the influence of refractory metals on the structural stability, elastic modulus, elastic …

The electronic structures, mechanical and thermodynamic properties of alkaline-earth
hexaborides MB 6 (M= Ca, Sr or Ba) are calculated from first principles using density …

Develo** metal matrix composites (MMCs) with hybrid reinforcements becomes a
promising approach to balance and improve their strengths and toughness. However, due to …