【摘 要】
：
Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties.Titani
论文部分内容阅读
Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties.Titanium and its first-nearest boron atoms form a strong covalent bond,so TiB2 has high melting point,hardness and chemical stability.Titanium atom releases two electrons to form Ti2+ ions,and a boron atom gets one electron to come into B- ion.B- takes the sp2 hybrid and forms σ bonds to link other boron atoms in the same layer.The other one 2pz orbital of every B- ion in the same layer interacts each other to form the π molecular orbital,so TiB2 has fine electrical property.The calculated density of state is close to the result of XPS experiment of TiB2.Mainly Ti3d and B2p atomic orbitals contribute the total DOS near the Fermi level.
其他文献
Asymmetric synthesis of (-)-1-trimethylsilyl-ethanol with immobilized Saccharomyces cerevisiae cells in water/organic solvent biphasic system was studied. The e
The phase behaviour of lanthanide(Ⅲ) dodecylsulphates, Ln(C12H25SO4)3, by thermo-optical microscopy using Lawrence penetration technique was investigated. The
Kinetics of copolymerization of acrylonitrile(AN) with N-vinylpyrrolidone(NVP) initiated by azodiisobutyronitrile(AIBN) was investigated in H2O/dimethyl sulphox
Bond connectivity topological index Si based on chemical bonds was defined by using a matrix method.And Si is formed by atomic parameters such as the number of
该文从挂篮荷载计算、施工流程、支座及临时固结施工、挂篮安装及试验、合拢段施工、模板制作安装、钢筋安装、混凝土的浇筑及养生、测量监控等方面人手,介绍了S226海滨大桥
Gas-solid two-phase turbulent plane jet is applied to many natural situations and in engineering systems. To predict the particle dispersion in the gas jet is o
This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal.
Microwave-assisted extraction (MAE) for active ingredients in Ciwujia was studied by using ethanol as the extractant. Comparing MAE with conventional methods, t
Several pervaporation membranes, cellulose acetate (CA), polyvinylbutyral (PVB), poly(MMA-co-AA),MMA-AA-BA, CA/PVB blend and CA/poly(MMA-co-AA) blend, were prep
In the process of ultrafine particle classification,the separation curve,which reflects the characteristics of separating process,is frequently influenced by th