First-principles prediction of structure and mechanical properties of TM5SiC2 ternary silicides

D Pu, Y Pan - Vacuum, 2022‏ - Elsevier
Although transition metal silicides are promising advanced functional materials, the
adjustment of strength and ductility behavior is a great challenge. It is believed that the …

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

D Pu, Y Pan - Journal of the American Ceramic Society, 2022‏ - Wiley Online Library
Abstract Although the TM‐Si‐C ternary compounds are promising advanced ceramics, the
solution mechanism of C element in TM‐Si matrix is entirely unclear. In particular, the …

First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides

Y Pan, S Wang, X Zhang, L Jia - Ceramics International, 2018‏ - Elsevier
The adjustment of strength and ductility of high-temperature ceramics is still a big challenge.
Although Mo-based silicides are promising high-temperature materials, the influence of Mo …

Exploring the novel structure, elastic and thermodynamic properties of W3Si silicides from first-principles calculations

Y Pan, WM Guan - Ceramics International, 2019‏ - Elsevier
The first-principle calculations were selected to investigate the structure, elastic modulus,
electronic properties and thermodynamic properties of three W 3 Si cubic structures (Pm-3m …

Probing the balance between ductility and strength: transition metal silicides

Y Pan, WM Guan - Physical Chemistry Chemical Physics, 2017‏ - pubs.rsc.org
The adjustment of the balance between strength and ductility is still a great challenge for
ultrahigh temperature materials. Essentially, the strength depends on the valence electron …

Exploration of stable stoichiometries, ground-state structures, and mechanical properties of the W–Si system

H Yan, Z Wei, M Zhang, Q Wei - Ceramics International, 2020‏ - Elsevier
Refractory tungsten silicides have been identified as typical high-temperature structural
materials with excellent mechanical and thermal properties in various industrial applications …

Insight into the electronic and mechanical properties of novel TMCrSi ternary silicides from first-principles calculations

Y Pan, WM Guan, YQ Li - Physical Chemistry Chemical Physics, 2018‏ - pubs.rsc.org
Transition metal silicides (TMSis) are attractive advanced functional materials due to their
low electronic resistivity, high melting-point, excellent mechanical properties and thermal …

[HTML][HTML] First-principles study of structural stability and elastic properties of MgPd3 and its hydride

DH Wu, HC Wang, LT Wei, RK Pan, BY Tang - Journal of Magnesium and …, 2014‏ - Elsevier
Theoretical study of structural stability and elastic properties of α-and β-MgPd 3 intermetallic
compounds as well as their hydrides have been carried out based on density functional …

Effects of Si3N4 addition on the microstructure and mechanical properties of binderless tungsten carbides

A Nino, H Takahashi, T Sekine, S Sugiyama - International Journal of …, 2023‏ - Elsevier
Binderless tungsten carbide (WC) ceramics containing> 2.5 mol% Si 3 N 4 were
consolidated by resistance-heated hot-pressing over the temperature range of 1500–1700° …

The mechanical and thermo-physical properties and electronic structures of SnS and SnSe in orthorhombic structure

X He, H Shen, W Wang, Z Wang, B Zhang… - Journal of alloys and …, 2013‏ - Elsevier
The mechanical, thermo-physical properties and electronic band structures of SnS and
SnSe have been calculated using density-functional theory (DFT). The elastic constants of …