first-principlecalculation相关论文
Normal titanium oxycarbide exhibits an excellent electrical conductivity and a high carrier concentration of approximate......
First Principle Calculation of NbC Precipitation Competition between TiC Particle and Ferrite Matrix
The electronic structure,cohesive energy and interfacial energy of ferrite(100)/NbC(100)and TiC(100)/NbC(100)interfaces ......
Robust negative differential resistance effect in molecular devices based on nitrogen-doped graphene
Graphene nanoribbons (GNRs) and GNR analogue with different sizes, edges and chiralities exhibit very different electron......
In this paper, the properties of a 12-membered-ring open-cage fullerene, which encapsulate La, Ce, Pr, Nd, Pm, Sm, Eu or......
In the High temperature gas cooled reactor(HTGR),the radio nuclides produced by fission and activating reactions would b......
In the recent years, various devices in which a single strand of DNA is threaded through a nanopore could be used to eff......
First-principle studies of a high entropy solid solution of AlCoCrCuFeNix with different mole fracti
The structural properties, elastic properties,and heat of formation of a high entropy alloy (HEA) of AlCoCrCuFeNi contai......
To investigate micro/nano mechanical behaviors and anisotropism of monocrystalline silicon,nanoindentation tests,finite ......
Simultaneously achieving more than one ferroic properties in a single material has been the hotspot of research inte......
The electronic structure, mechanical and thermal properties of VC, α-V2C, β-V2C,V4C3, V6C5 and V8C7 are investigat......
The thermodynamic stability, electronic structures and anisotropic elastic properties of Cr-B binary compounds are e......
