锐钛矿(TiO2)半导体的氧空位浓度对导电性能影响的第一性原理计算

基于低温重氧空位锐钛矿半导体的态密度计算，在同等条件下研究取不同大小模型的锐钛矿做适量浓度的氧空位存在，分别对进入导带的相对平均电子数和氧空位类杂质的散射迁移率进行计算，之后对电导率进行类比，发现锐钛矿半导体的导电性能对适量浓度低的氧空位有利可行得到了证明.同时，低温重氧空位的条件下，锐钛矿半导体的电导率不仅与氧空位浓度有关，而且和进入导带的平均电子数有关，和氧空位散射的电子迁移率有关的正确结论. 关键词： 锐钛矿半导体 氧空位浓度 电导率 第一性原理计算     

3d过渡金属在NiAl中的占位及对键合性质的影响

通过赝势平面波方法系统地研究了3d过渡金属元素在B2-NiAl中的占位以及对键合性质的影响.通过形成能得出Sc，Ti，V 和Zn元素优先取代NiAl中的Al位，而Cr，Mn，Fe，Co和Cu优先取代Ni位.通过分析晶格常数变化量、电荷聚居数、交叠聚居数以及价电荷密度分布, 讨论了晶格畸变和键合性质的变化.结果表明: 取代Al的Sc，Ti，V和Zn元素掺杂使NiAl中晶格发生畸变，这对NiAl键合性质的变化起着重要作用，这些掺杂元素与第一近邻Ni原子产生强烈的排斥作用，形成反键，同时它们之间发生较大的电荷转 关键词： NiAl金属间化合物 3d过渡金属 第一性原理 键合性质     

Ca替代YB_2zCu_4O_8超导材料的正电子湮没谱研究

研究了Ｙ（１－ｘ）ＣａｘＢａ２ＣＵ３Ｏ８（ｘ＝０．００—０．１５）超导体系的正电子寿命谱，计算了局域电子密度ｎｅ和空位浓度Ｃｖ随替代含量ｘ的变化，发现了存在于ｘ＝０．１附近的峰值响应，讨论了相应的正电子湮没机制以及和超导电性之间的关联．     

立方结构Fe基磁性材料弹性系数第一性原理计算

通过赝势平面波法(CASTEP)及全电势线性缀加平面波法(FLAPW)，以bcc-Fe为对象，研究第一性原理计算立方结构Fe基磁性材料弹性系数的方法，分析影响计算立方结构Fe基磁性材料弹性系数准确度的各项因素. 结果表明，在第一性原理弹性系数计算中，晶格常数是决定弹性系数计算准确度的关键因素；势函数的选择也会影响计算准确度. 使用全电势基矢的FLAPW法可以得到更为精准的弹性系数计算结果. 计算得到bcc-Fe的弹性系数C₁₁，C₁₂，C₄₄分别为246 GPa，121 GPa，113 GPa，与实验值基本一致. 利用本方法，计算了新型Fe-Ga磁致伸缩材料的弹性系数C₁₁，C₁₂，C₄₄分别为207 GPa，166 GPa及108 GPa. 关键词： 弹性系数 磁致伸缩材料 赝势平面波法 全电势线性缀加平面波法     

Site Preference and Alloying Effect of Excess Ni in Ni-Mn-Ga Shape Memory Alloys

The formation energies and electronic structures of Ni-rich Ni-Mn-Ga alloys have been investigated by firstprinciples calculations using the pseudopotential plane wave method based on density functional theory. The results show that the alloying Ni prefers to occupy the Mn site directly in Ni9Mn3Ga4 and to occupy the Mn site and drive the displaced Mn atom to the Ga site in NigMn4Ga3, which is in accordance with the experimental result. According to the lattice constants and the density of states analyses, these site preference behaviours are closely related to the smaller lattice distortion and the lower-energy electronic structure when the excess Ni occupies the Mn site. The effect of Ni alloying on martensitic transformation is discussed and the enhancement of martensitic transformation temperature by Ni alloying is estimated by the calculated formation energy difference between austenite and martensite phases.     

First principles study on the magnetocrystalline anisotropy of Fe-Ga magnetostrictive alloys

This paper investigates the electronic structure and magnetocrystalline anisotropy of Fe-Ga magnetostrictive material by means of the full potential-linearized augmented plane-wave method within the generalized gradient approximation. The 3d-orbit splitting of Fe atoms in D03, B2-like and L12 crystalline structures of Fe-Ga is calculated with consideration of the crystal field as well as the spin-orbit coupling effect. Because of the frozen orbital angular momenta of the 3d-orbit for Fe atoms in Fe-Ga magnetostrictive alloys and the spin-orbit coupling, the distribution of the electron cloud is not isotropic, which leads to the anisotropy of exchange interaction between the different atoms. A method on estimating the magnetocrystalline anisotropy of Fe-Ga alloys by means of calculating orbit-projected density of states for Fe atoms is performed. The anisotropic distribution of the electron cloud of Fe atoms in these three crystalline structures of Fe-Ga is studied based on the above method showing the highest magnetic anisotropy for B2-like structure. This qualitative method comes closer to physical reality with a vivid physical view, which can evaluate the anisotropy of electron cloud for 3d transition atoms directly. The calculated results are in good agreement with both the previous theoretical computation and the tested value on the magnetic anisotropy constant, which confirms that the electron cloud anisotropy of Fe atoms could well characterize the magnetocrystalline anisotropy of Fe-Ga magnetostrictive material.     

First-principles study of electronic properties and stability of Nb5SiB2（001） surface

The density functional calculations are performed to study the electronic structure and stability of Nb 5 SiB 2(001) surface with different terminations.The calculated cleavage energies along the(001) planes in Nb 5 SiB 2 are 5.015 J · m 2 and 6.593 J · m 2 with the break of Nb-Si and Nb-NbB bonds,respectively.There exists a close correlation between the surface relaxation including surface ripple and the cleavage energy:the larger the cleavage energy,the larger the surface relaxation.Moreover,the surface stability of the Nb 5 SiB 2(001) with different terminations has been investigated by the chemical potential phase diagram.From a thermodynamics point of view,the four terminations can be stabilized under different conditions.In chemical potential space,NbB(Nb) and Nb(Si) terminations are just stable in a small area,whereas Si(Nb) and Nb(NbB) terminations are stable in a large area(the letters in brackets represent the subsurface atoms).     

Pd掺杂对NiTi合金马氏体相变和热滞影响的第一性原理研究

一定浓度的Pd掺杂能够有效地提高Ni Ti合金的相变温度,并且降低热滞.为了解其作用机理,采用第一性原理计算方法,对不同Pd掺杂浓度下Ni Ti合金(Ni24-n Pd n Ti24,n=2,3,4,5,6,9,12;掺杂浓度分别为4.2 at.%,6.3 at.%,8.4 at.%,10.4 at.%,12.5 at.%,18.8 at.%,25 at.%)的相稳定性和结构特性进行计算讨论.马氏体相变温度可以通过奥氏体与马氏体两相能量差值进行分析,且能量差越大相变温度越高;相变过程中两相晶格常数之比越接近于1则热滞越接近于0.计算结果表明:当掺杂浓度小于10.4 at.%时,B19′是最稳定的马氏体相,体心四方(BCT)结构与B19′相的能量差随掺杂浓度的增加略有下降;当掺杂浓度大于等于10.4 at.%时,B19相是最稳定的马氏体相,BCT与B19的能量差随着掺杂浓度增加显著升高.这意味着在掺杂浓度大于等于10.4 at.%时相变温度随掺杂浓度的增加而显著增加.用几何模型分析了马氏体相变的热滞,结果表明掺杂浓度为10.4 at.%时B2到B19相的相变过程热滞最小,与实验结果一致.     

NiTi(110)表面氧原子吸附的第一性原理研究

为了研究给定的NiTi的表面氧化过程,在保持体系中Ni和Ti原子总数相等的条件下,构建了一系列Ti原子在表面反位的c(2×2)-NiTi(110)缺陷体系,并利用第一性原理计算研究了氧原子在各种NiTi(110)反位缺陷体系的吸附行为以及表面形成能.计算结果表明:吸附氧原子的稳定性与表面Ti原子的富集程度有很大的关联性,体系表面Ti原子富集程度越高,氧原子吸附的稳定性越高;当覆盖度较高时,由于氧原子的吸附,可使Ni和Ti原子在表面出现反位.在富氧条件(μ_o≥-9.35 eV)下,氧原子在表面第1层中的全部Ni原子与第3层全部Ti换位的反位缺陷体系上的吸附最稳定,此时随着氧原子的吸附,表面上的Ti原子升高,导致向上膨胀生长形成二氧化钛层,且在其下方形成富Ni层,由此可合理地解释实验上发现NiTi合金氧化形成二氧化钛层的可能原因.     

Elastic properties of Nb-based alloys by using the density functional theory

A first-principles density functional approach is used to study the electronic and the elastic properties of Nb₁₅X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c₁₁ and c₁₂, the shear modulus C', and the elastic modulus E_〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c₄₄ seems unclear. Both c₁₁ and c₁₂ of Nb₁₅X alloys increase monotonically with the increase of EPA. The C' and E_〈100〉 also show similar tendencies. The elastic constants (except c₄₄) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.