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

Structural, electronic, mechanical and thermodynamic properties of Cr–Si binary silicides from first-principles investigations

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

Influence of noble metals on the electronic and optical properties of the monoclinic ZrO2: A first-principles study

The influence of vacancy defects on elastic and electronic properties of TaSi (5/3) desilicides from a first-principles calculations

Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials. By means of first-principles calculations, in this paper, we systematically investigate the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior on Mo5Si3. Four vacancies (Si–Va1, Si–Va2, Mo–Va1, Mo–Va2) and oxygen occupation models (O–Mo1, O–Mo2, O–Si1, O–Si2) are selected for research. It is found that Mo–Va2 vacancy has the stronger structural stability in the ground state in comparison with other vacancies. Besides, the deformation resistance and hardness of the parent Mo5Si3 are weakened due to the introduction of different vacancy defects and oxygen occupation. The ratio of B/G indicates that oxygen atoms occupation and vacancy defects result in brittle-to-ductile transition for Mo5Si3. These vacancies and the oxygen atoms occupation change the localized hybridization between Mo–Si and Mo–Mo atoms. The weaker O–Mo bond is a contributing factor for the excellent ductile behavior in the O-Si2 model for Mo5Si3.

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide

Insight into the elastic and anisotropic properties of BiMg2MO6 (M= P, As and V) ceramics from the first-principles calculations

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

Jiaying Chen

Papers

The influence of vacancy defects on elastic and electronic properties of TaSi (5/3) desilicides from a first-principles calculations

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

Insight into the vacancy effects on mechanical and electronic properties of Tantalum Silicide

Insight into the elastic and anisotropic properties of BiMg2MO6 (M= P, As and V) ceramics from the first-principles calculations

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