Electronic structures and properties of Ti, Zr and Hf metals

Ａｔｒｏｏｍｔｅｍｐｅｒａｔｕｒｅａｎｄａｍｂｉｅｎｔｐｒｅｓｓｕｒｅ ,ｔｈｅｓｔａｂｌｅｃｒｙｓｔａｌｌｉｎｅｓｔａｔｅｏｆｔｈｅｅａｒｌｙｔｒａｎｓｉｔｉｏｎｍｅｔａｌｓＴｉ,ＺｒａｎｄＨｆｉｓａｈｅｘａｇｏｎａｌｃｌｏｓｅ ｐａｃｋｅｄ(ｈｃｐ)ｓｔｒｕｃｔｕｒｅ (αｐｈａｓｅ) .Ａｔｈｉｇｈｔｅｍｐｅｒａｔｕｒｅ ,ａｌｌｔｈｅｓｅｔｈｒｅｅｍｅｔａｌｓｕｎｄｅｒｇｏａｐｈａｓｅｔｒａｎｓｆｏｒｍａ ｔｉｏｎｉｎｔｏａｂｏｄｙ ｃｅｎｔｅｒｅｄｃｕｂｉｃ (ｂｃｃ)ｓｔｒｕｃｔｕｒｅ (βｐｈａｓｅ) …     

Electronic structures of nickel metal with hydrogen impurity

By using a first-principles numerical method, the electronic structures of face-centered cubic Ni doped with H, H+ and H- are investigated. In two adopted cluster models, H occupies the centers of octahedron and tetrahedron as interstitial. It was found that the former is preferentially occupied. The constructed Ni-H, Ni-H+ and Ni-H- bonds are only slightly different due to electron flowing. The residual (doping H-) or insufficient (doping H+) electrons are basically absorbed or supplied by the further matrix atoms. The additions induce a strong reduction of the interactions between their first neighbor atoms, but a weaker alteration of those between their first and second neighbors, which is the expression of hydrogen local effect and can be regarded as an explanation of hydrogen embrittlement.     

Structures and properties of Sc and Y metals

Ａｔｒｏｏｍｔｅｍｐｅｒａｔｕｒｅａｎｄａｍｂｉｅｎｔｐｒｅｓｓｕｒｅ ,ｔｈｅｓｔａ ｂｌｅｃｒｙｓｔａｌｌｉｎｅｓｔａｔｅｏｆＳｃａｎｄＹｈａｓａｈｅｘａｇｏｎａｌｃｏｌｓｅ ｐａｃｋｅｄ(ｈｃｐ)ｓｔｒｕｃｔｕｒｅ(αｐｈａｓｅ) .Ａｔｈｉｇｈｔｅｍｐｅｒａｔｕｒｅ ,ｂｏｔｈｍｅｔａｌｓｕｎｄｅｒｇｏａｐｈａｓｅｔｒａｎｓｆｏｒｍａｔｉｏｎｉｎｔｏａｂｏｄｙ ｃｅｎｔｅｒｅｄｃｕｂｉｃ(ｂｃｃ)ｓｔｒｕｃｔｕｒｅ( βｐｈａｓｅ) .Ｔｈｅｐｈａｓｅｓｔａ ｂｉｌｉｔｙａｎｄｐｈａｓｅｔｒａｎｓｆｏｒｍａ…     

Electronic structures and properties of V, Nb and Ta metals

0　ＩｎｔｒｏｄｕｃｔｉｏｎＴｏｄｅｓｉｇｎａｌｌｏｙｓｓｃｉｅｎｔｉｆｉｃａｌｌｙ ,ｓｙｓｔｅｍａｔｉｃｓｃｉｅｎｃｅｆｒａｍｅｏｆｍｅｔａｌｓａｎｄａｌｌｏｙｓｉｎｃｌｕｄｉｎｇｔｈｅｓｙｓｔｅｍａｔｉｃｓｃｉｅｎｃｅｏｆｐｕｒｅｍｅｔａｌｓ (ｏｎｅ ａｔｏｍ (ＯＡ)ｔｈｅｏｒｙ) [1,2 ]ａｎｄｔｈｅｓｙｓ ｔｅｍａｔｉｃｓｃｉｅｎｃｅｏｆａｌｌｏｙｓ (ｃｈａｒａｃｔｅｒｉｓｔｉｃｃｒｙｓｔａｌ(ＣＣ)ｔｈｅ ｏｒｙ) [3～ 6 ]ａｒｅｅｓｔａｂｌｉｓｈｅｄ ,ｗｈｉｃｈｃａｎｇｉｖｅｄｉａｇｒａｍｓｏｆ…     

Electronic structure and properties of pure cobalt

According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnetism,elasticity and temperature dependences of specific heat and linear thermal expansion coefficient of the hcp α-Co are calculated.The theoretical values of these properties are compared with those obtained from experiments and calculated by LSDA and GGA methods.Three possible states ψβ(dn→dc),ψβ(dm→dc) and ψβ(sf→dc) for fcc β-Co are designed.The conversion of hcp α-Co→fcc β-Co occurs due to the increase of covalent electrons in state t2g Because the differences in the states,bond parameters and properties between hcp α-Co and fcc β-Co are very small,the two forms normally coexist at room temperature.     

Electronic structure of Ag-Cu alloys

Ｉｎｏｒｄｅｒｔｏａｄｖａｎｃｅｍａｔｅｒｉａｌｓｓｃｉｅｎｃｅｉｎｔｏａｓｙｓｔｅｍａｔｉｃｓｃｉｅｎｃｅｏｆｍａｔｅｒｉａｌｓａｎｄｅｍｐｉｒｉｃａｌｄｅｓｉｇｎｏｆｍａｔｅｒｉａｌｓｉｎｔｏａｓｃｉｅｎｔｉｆｉｃｄｅｓｉｇｎｏｆｍａｔｅｒｉａｌｓ,ｗｅｆｉｒｓｔｅｓｔａｂｌｉｓｈｅｄｔｈｅｏｎｅａｔｏｍｔｈｅｏｒｙｏｆｐｕｒｅｍｅｔａｌｓ(ｓｉｍｐｌｙＯＡｔｈｅｏｒｙ)[1—6]ａｎｄｔｈｅｎｄｅｖｅｌｏｐｅｄｔｈｅｃｅｎｔｒａｌａｔｏｍｓｍｏｄｅｌｉｎｔｈｅｓｔａｔｉｓｔｉｃｔｈｅｒｍｏｄｙｎ…     

Research on atomic states, physical properties and catalytic performance of Ru metal

Using the one-atom theory (OA) of pure metals, the atomic states of Ru metal with hcp structure, fcc structure, bcc structure and liquid state were determined as fol- lows: [Kr](4dn)3.78(4dc)2.22(5sc)1.77(5sf)0.23,Ψa(fcc-Ru)=[Kr](4dn)3.70(4dc)2.44 (5sc)1.42(5sf)0.44, Ψ a(bcc-Ru)=[Kr](4dn)4.00(4dc)2.22(5sc)1.56(5sf)0.22, Ψ a(L-Ru)=[Kr](4dn)4.00(4dc)2.00(5sc)1.52 (5sf)0.48. The potential curve and physical properties as a function of temperature for hcp-Ru such as lattice constant, cohesive energy, linear thermal expansion coeffi- cient, specific heat and Gibbs energy and so on were calculated quantitatively. The theoretical results are in excellent agreement with experimental value. The rela- tionship between the atomic states and catalytic performance was explained qualitatively and these supplied the designation of Ru metal and relative materials with theoretical instruction and complete data.     

Electronic and optical properties of anion-doped c-ZrO_2 from first-principles calculations

Using the first-principles calculations based on density functional theory（DFT）,the structure stability,electronic and some optical properties of C and N doped cubic ZrO2（c-ZrO2） in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2（3.349 eV）.And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.     

Comparison of structure and physical fields in 400 kA aluminum reduction cells

To investigate the differences and the development trends of the 400 kA aluminum reduction cell, four representative cells were deeply analyzed. By using numerical simulation methods in ANSYS software, the structure parameters were firstly compared, and then three-dimensional models of electric-magnetic-flow field were built and solved with finite element method（FEM）. The comparison of the structures reveals that the cell bodies are similar while the current flow path and distribution ratio of bus bars are different. It appears that most of the current（70%-80%） in side A are used as the magnetic field compensation current and flow through two ends. The numerical simulation results indicate that the distributions of magnetic fields are different but all satisfy with the magnetohydrodynamics（MHD） stabilization, and the flow patterns are all two or multi vortexes with appropriate velocities. The comparison shows that all studied cells can satisfy with the physical field requirement, and the commercial applications also verify that the 400 kA cells have become the product of the mature and world＇s leading technology.     

Electronic Structures and Chemical Bonds of Cobaltite and Ni-Doped

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co2 O6 and Ni-doped was studied by density function theory and discrete variation method（DFT-DVM）. The results indicate that the highest valence band（ HVB ）attd the lowest conduction band（ LCB ） are mainly attribuled to Co3d, Ni3d and O2p atomic orbitals. The property of a semiconductor is shown from the gap between HVB and LCB. The gap of Ni-doped one is less than that of Ca3 Co2 O6. The non-metal bond or ceramic characteristic of Ni-doped one is weaker than that of Ca3 Co2 O6, but the metal characteristics of Ni-doped one are stronger than those of Ca3 Co2 O6. The thermoelectric property should be improved by adding Ni element into the system of Ca3 Co2 O6 .     

CdS电子结构和光学性质的研究

理论计算CdS晶格常数为0．5832nm与实验值0．5818nm比较,误差小于1％．理论预测CdS是一种直接宽禁带半导体材料,导带底和价带顶都位于布里渊区中心G点处,直接带隙为1．25eV,比实验值2．42eV小,这是由于密度泛函理论框架决定的．CdS的下价带主要由Cd的4d电子贡献,上价带主要由S的3p电子形成,CdS的导带主要来源于Cd的5S电子和S的3P电子的贡献．CdS晶体中Cd原子失去电子,为电子的给予体,S原子得到电子,是电子受主,且Cd--S键是共价键．Cd—S距离为2．52533A,与实验值0．253nm相比更加精确．其介电函数虚部与吸收光谱以及介电函数实部与折射率的峰值位置十分接近,说明它们之间存在内在联系,都与电子态密度分布直接相关．     

Electronic structure of FCC phase in Fe-Mn-Si based shape memory alloys and its stability

The relationship between the electronic structure of FCC phase in Fe-Mn-Si alloy and its stability has been studied by using the discrete variational method based on the first principle. The reason why Mn and Si elements have different influences on the stacking fault energy may be related to the electron concentration ( e/a). Si reduces the hole number of 3d band while Mn is rather complicated . The binding energy has been calculated and the experimental results that martensite start temperature (Ms) varies with Si and Mn are explained. When the external stress is exerted in three directions, the electronic structure, the total density of states, the energy gap at Fermi energy level( EF) and the energy degeneracy will change into other states. When the different external stresses are exerted in one direction, 3d or 4s orbital occupations of the central atom decrease, the partial density of states seems to be thinner and its peak increases at EF, the bond orbit shrinks in the direction of the external st     

热处理对2524铝合金显微组织及力学性能影响

在400℃下对铸态2524铝合金进行轧制成形,总变形量为90%,采用光学金相显微镜、拉伸试验机等设备检测轧制板材显微组织及力学性能.研究结果表明：随着固溶温度的升高,Al2Cu,Al2CuMg等第二相粒子数量逐渐减少,在490℃～500℃下基本固溶进铝基体中,其显微硬度值随着固溶温度的升高逐渐增大,当固溶温度为490℃时其显微硬度值为131.4 HV;2524铝合金轧制板材经490℃/20 min＋190℃/22 h处理后,其抗拉强度为485 MPa,延伸率为13.5%.     

单晶镍基合金体刃位错的电子结构

建立了单晶镍基合金基体γ相刃位错集团模型，在紧束缚框架下用recursion方法计算位错中心区域原子的局域态密度、格位能、电荷转移、结构能及原子间键级积分，讨论了溶质原子对位错运动的影响。     

酸、碱对粘土物理性质的影响的试验研究

从土体的液限、塑限、塑性指数、体积变化以及颗粒级配五个方面 ,研究了酸、碱对土体物理性质的影响 ,得出了一些有益结论 :酸使粘土的液限降低 ,塑性指数降低 ,使土体絮凝 ;而碱使粘土的塑性指数降低 ,塑限增大 ,体积收缩率增大 .同时对引起以上变化的原因进行了简单讨论 .     

单晶连铸铝线材的静拉伸性能及其变形特性

对单晶连铸直径８ｍｍ的工业纯铝线材的室温拉伸性能进行了测试和分析．结果表明，单晶连铸铝线材的抗拉强度σｂ比金属型多晶铝试样降低３８．８％，但其屈服强度σ０．２并没有降低，σ０．２／σｂ比值提高达９３％．单晶试样的延伸率比多晶试样提高１１７％，断面收缩率大于８０％．分析认为，多晶铝试样的力学性能与单晶试样的差别归根于铝的面心立方结构属性及晶界对滑移的阻滞作用．     

Electronic Structure and Chemical Bond of Ti3SiC2 and Adding Al Element

The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation （ DFT- DVM） method. When Al element is added into Ti3 SiC2 , there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3 SiC2 , adding a proper quantity of Al can promote the formation of Ti3 SiC2 . The density of stnte shows that there is a mixed conductor character in both of Ti3 SiC2 and adding Al element. Ti3 SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.     

电子式多功能电能表的检定与运行管理

随着电力逐步走向市场,用电营销对电能计量工作提出了更高的要求,电能计量表计要承担的功能也越来越多,原有的普通感应式电能表受其结构和原理上的制约,要进一步提高准确度和拓展其功能已很困难。微电子技术和单片机应用技术的发展和普及,为电能表多功能、高精度的实现创造了有利条件,正是在这种背景和条件下,电子式电能表,尤其是电子式多功能电能表得以出现并得到了飞速发展。文中探讨了电子式多功能电能表在检定、运行等方面存在的问题并提出了解决方案。     

Electronic Structure and Thermoelectric Properties of Ca3 Co4O9

The relation among electronic structure, chemical bond and thermoelectric property of Ca3 Co4 O9 was studied using density function and discrete variation method （DFT-DVM）. The gap between the highest valence band （HVB） and the lowest conduction band （LCB） shows a semiconducting property. Ca3 Co4 O9 consists of CoO2 and Ca2 CoO3 two layers. The HVB and LCB near Fermi level are only mainly from O（ 2 ） 2p and Co （2） 3d in Ca2 CoO3 layer. Therefore, the semiconducting or thermoelectric property of Ca3 Co4 O9 should be mainly from Ca2 CoO3 layer, but it seems to have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have a thermoelectric property, but trinary oxide compounds have quite a good thermoelectric property. The covalent and ionic bonds of Ca2 CoO3 layer are both weaker than those of CoO2 layer. Ca plays the role of connections between CoO2 and Ca2 CoO3 layers in Ca3 Co4 O9, decrease the ionic and covalent bond strength, and improve the thermoelectric property.