材料期刊网

Theoretical study of the elastic properties of titanium nitride

Dong CHEN , Jingdong CHEN , Yinglu ZHAO , Benhai YU , Chunlei WANG , Deheng SHI

金属学报(英文版) doi:10.1016/S1006-7191(08)60082-4

The equilibrium lattice parameter, relative volume V/V₀, elastic constants C_ij, and bulk modulus of titanium nitride are successfully obtained using the ab~initio plane-wave pseudopotential (PW-PP) method within the framework of density funct...

关键词: Elastic constants , null , null , null

First-principles calculations of LaNi_5-xSn_xH_y  intermetallics and intermediate phase

Dong CHEN , Jingdong CHEN , Yinglu ZHAO , Hailiang HUO , Benhai YU , Deheng SHI

金属学报(英文版) doi:10.1016/S1006-7191(08)60106-4

The crystal and electronic structures of LaNi_4.75Sn_0.25 intermetallics and LaNi_4.5Sn_0.5H_y (y=2.0, 2.5) intermediate phase have been investigated by the full-potential linearized augmented plane wave (FP-LAPW) method. Hydrogen o...

关键词: Rare-earth intermetallics , null , null , null

Predictions of high-pressure structural, electronic and thermodynamic properties of α-Si₃N₄

Benhai YU

金属学报(英文版)

The plane-wave pseudo-potential method within the framework of first-principles technique is used to investigate the fundamental structural properties of Si₃N₄. The calculated ground-state parameters agree quite well with the experimental data. Our calculation reveals that ...

关键词: First-principle

Phase Transition Characters and Thermodynamics Modeling of the Newly-Discovered wⅡ-and Post-Spinel Si3N4 Polymorphs:A First-Principles Investigation

Benhai YU , Dong CHEN

金属学报(英文版) doi:10.1007/s40195-012-0133-1

关键词:

First-principle study on the physical properties of ultra-incompressible ReB₂

Chunlei WANG , Qiuju SUN , Xuanyu SONG , Benhai YU

金属学报(英文版) doi:10.1016/S1006-7191(08)60100-3

The elastic and physical characteristics of ReB₂ crystal have been predicted through a method of density functional theory within the generalized gradient approximation (GGA). Five independent elastic constants are C₁₁=662 GPa, C₁₂=150 GPa, C

关键词: Rhenium diboride , null , null , null