Noble metals enhanced catalytic activity of anatase TiO2 for hydrogen evolution reaction

Theoretical discovery of high capacity hydrogen storage metal tetrahydrides

Point defect of titanium sesquioxide Ti2O3 as the application of next generation Li-ion batteries

Influence of high pressure on the structure, hardness and brittle-to-ductile transition of NbSi2 ceramics

The hydrogenation mechanism of PtAl and IrAl thermal barrier coatings from first-principles investigations

Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides

First-principles prediction of the physical properties of ThM2Al20 (M= Ti, V, Cr) intermetallics

Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study

As so far, the development and application prospects of transition metal silicon-based materials have received the considerable attention. V-Si silicides are one of the most important silicon-based high-temperature materials. Brittle behavior hinders their wide application. In present work, the influence of vackancies on mechanical properties, brittle/ductile behavior and electronic properties of V5Si3 silicides is studied using the first-principles calculations. The vacancy formation energy, elastic constants, elastic modulus, brittle/ductile behavior and electronic behavior of the perfect V5Si3 and V5Si3 with vacancies were comparatively calculated and discussed, respectively. The thermodynamic data and phonon frequencies demonstrate that the V5Si3 with different vacancies can exhibit the structural stability. Although the vacancies weaken the hardness of V5Si3, the vacancies improve the brittle behavior of the parent V5Si3. Especially, the Si-Va1 and Si-Va2 vacancies in V5Si3 induced brittle-to-ductile transition for V5Si3 desilicides. The electronic structures explain the mechanism of the difference of mechanical properties for different vacancies.

Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations.

Elastic anisotropy and thermodynamics properties of BiCu2PO6, BiZn2PO6 and BiPb2PO6 ceramics materials from first-principles calculations

Hui Yu

Papers

Insight into the elastic, electronic properties, anisotropy in elasticity of Manganese Borides

First-principles prediction of the physical properties of ThM2Al20 (M= Ti, V, Cr) intermetallics

Phase stability, elastic, anisotropic and thermodynamic properties of GdT2Al20 (T = Ti, V, Cr) compounds: A first-principles study

Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations.

Elastic anisotropy and thermodynamics properties of BiCu2PO6, BiZn2PO6 and BiPb2PO6 ceramics materials from first-principles calculations