Sn的分析型键级势

基于类似于Tersoff-Brenner模型的键级势架构, 从Sn的5种几何构型的基本物性第一性原理计算结果和实验结果出发, 通过Levenberg-Marquardt方法建立了Sn的分析型键级势.利用得到的相互作用势和分子动力学方法, 计算了Sn的β 相和体心四方晶体相的晶体结构、结合能、键距、键能以及体变模量, 并进而计算了Sn的α 和β 相的自由能、内能和熵随温度的变化.结果表明, β 相和体心四方晶体相的基本物性以及α↔β 相变温度计算结果与实验值符合良好, 建立的分析型键级势可用于Sn基钎料合金性质的大尺度分子动力学模拟. 关键词： 原子间相互作用势 Sn 分子动力学 第一性原理     

Finemet合金析出相α-Fe(Si)结构与磁性的第一性原理计算

采用基于密度泛函理论的第一性原理计算方法研究Finemet合金中析出相α-Fe(Si)的晶体结构与磁性,探讨影响立方结构α-Fe(Si)相磁性能的各个因素. 从电子自旋角度出发,分别计算分析了不同比例的Si置换α-Fe超晶格中不同位置的Fe原子后α-Fe(Si)体系的磁性能. 计算结果表明,自旋态密度是影响磁性能的关键因素. 发现Si置换α-Fe超晶格顶角处Fe原子得到的体系比取代体心位置Fe原子的体系磁性要好. 由此可以得出结论,在一定的含量范围内,随着Si含量的增加,Si出现在α-Fe超晶格中顶角位置的概率增大,α-Fe(Si)相的软磁性能提高,与实验结果相符. 本文的研究工作有助于理解Finemet合金的磁性机理. 关键词： Finemet合金 磁性能 第一性原理 态密度     

Ti2AlNb合金的嵌入原子势

分子动力学模拟是一种行之有效的计算机模拟方法;然而,由于缺少合适的多元合金原子间势,因而限制了分子动力学模拟的应用.多元合金原子间势的开发一直具有挑战性.本文在嵌入原子势模型的框架下,提出一种适用于三元有序合金的原子间势构建方法,并开发了适用于原子尺度力学行为模拟的Ti₂AlNb合金新型原子间势.该势能够很好地再现B2-Ti₂AlNb的弹性常数、未弛豫的空位形成能、置换原子形成能、换位原子形成能、表面能和三种有序构型(B2相、D0₁₉相、O相)在不同体积下的内聚能.为了进一步检验势函数,计算了B2相的E-V曲线,结果与Rose曲线符合得很好;利用分子动力学模拟研究了B2相的熔化转变过程,结果大致反映了实验情况.本文的工作一方面为开发多元合金原子间势提供一种途径,另一方面为模拟计算Ti₂AlNb合金的工作者提供一种选择.     

铁电层厚度对(BiCoO_3)_n/(La_(2/3)Sr_(1/3)MnO_3)_1超晶格磁电性质的影响

本文利用第一性原理,对由四方相BiCoO_3(BCO)和La_(2/3)Sr_(1/3)MnO_3(LSMO)所构造的超晶格的形成能、电子结构与磁电性质进行了系统研究.研究表明,超晶格中BCO层厚度变化可对超晶格的电子结构,及其极化位移与自旋极化率等磁电性质产生重要影响.特别的,在BiO/Mn_BO_2为界面构型的超晶格中,当BCO侧为一个单胞层时,超晶格表现出半金属性,可获得100%自旋极化率.上述研究结果对于新型自旋电子器件研究具有一定科学意义.     

Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响

为模拟Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响,采用Amorphous模块构建了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)的硬球密剁模型,通过分子动力学方法进行弛豫,淬火以及退火处理,得到了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)铁基纳米晶合金结构.基于第一性原理的计算方法,分析了不同Nb含量的铁基纳米晶合金的晶体结构和磁学性能.结果表明:随着Nb含量的增加,体系的晶格常数和体积都有所增大,导电性减小,磁矩不断减小,并且Fe的3d轨道是体系磁矩的主要贡献者,Nb元素对体系非晶化的形成有一定的作用.     

温度对bcc铁中He行为影响的模拟

介绍了一种模拟bee铁中长期He行为的晶格动力学蒙特卡罗方法（LKMC），它采用分子动力学或第一性原理计算方法计算得到的金属中缺陷的迁移能、形成能、离解能等数据作为输入参数，根据这些参数计算得到模拟体系的事件集，然后通过抽样方法得到体系的下一状态，从而实现对金属中He和缺陷相互作用过程的模拟。根据Robison等描述的LKMC模拟步骤，编写了用于模拟bee金属中He行为的LKMC程序，采用该程序模拟研究了温度对bee铁中He行为的影响。     

AlFe单晶薄膜微结构与热力学性质研究

采用PLD方法,在573 K条件下制备了AlFe单晶合金薄膜.X射线衍射与透射电子衍射表明,AlFe空间点群为PM-3M,晶格常数a =0.297 nm (略大于bcc-Fe的晶格常数,a =0.293 nm),且AlFe晶体结构为bcc-Fe晶格体心Fe原子被Al取代产生的新结构.采用第一性原理与准谐德拜模型研究了AlFe合金的化学势与热力学性能,计算表明AlFe合金具有更低的化学势,导致在生长过程只出现AlFe相.与此同时,AlFe合金具有与bc 关键词： PLD AlFe单晶薄膜 第一性原理 准谐德拜模型     

α-Fe氦缺陷及弹性模量的第一性原理研究

基于密度泛函理论,针对聚变堆结构钢中子辐照后氦效应进行第一性原理模拟研究.通过计算α-Fe中He缺陷形成能,来分析不同类型He缺陷相对稳定性及磁性的影响,并针对相对稳定的替位He缺陷,计算氦缺陷对α-Fe弹性模量的影响.结果表明:磁性对替位氦缺陷影响较小,结合态密度数据可知,替位氦可能引起晶格常数增大和体模量降低,且氦相对浓度减小可能会引起对弹性模量降低影响的弱化.     

热峰作用下单斜ZrO_2相变过程的分子动力学模拟

ZrO_2陶瓷耐高温、耐腐蚀、抗辐照性能强,是极具前景的反应堆惰性基质燃料和锕系元素固化材料.本文联合使用热峰模型和分子动力学方法,模拟了核辐射环境下ZrO_2的相变过程:基于热峰模型,从快速重离子注入后能量沉积和传导的多物理过程出发,建立热扩散方程,求得ZrO_2晶格温度时空演变特性;然后运用分子动力学方法模拟了该热峰作用下,单斜ZrO_2相变的微观物理过程.研究发现,电子能损为30 keV·nm~(–1)的单一快速重离子注入后, ZrO_2中心产生一个半径为7 nm的柱形径迹,径迹中心晶格迅速熔融, Zr原子配位数由7降至4—6, 2 ps时开始结晶并形成空洞,空洞周围为非晶区,非晶区外Zr原子配位数变为8,同时X射线衍射(X-ray diffraction, XRD)计算和分析结果确认发生了单斜相向四方相的转变.随着热峰能量向周围传递,相变区逐渐扩大.经热峰计算和分子动力学模拟,辐照诱导ZrO_2由单斜相转为四方相的快速重离子的电子能损阈值为21 keV·nm~(–1).     

α-Fe氦缺陷及弹性模量的第一性原理研究

基于密度泛函理论, 针对聚变堆结构钢中子辐照后氦效应进行第一性原理模拟研究. 通过计算α-Fe中He缺陷形成能, 来分析不同类型He缺陷相对稳定性及磁性的影响, 并针对相对稳定的替位He缺陷, 计算氦缺陷对α-Fe弹性模量的影响. 结果表明: 磁性对替位氦缺陷影响较小, 结合态密度数据可知, 替位氦可能引起晶格常数增大和体模量降低, 且氦相对浓度减小可能会引起对弹性模量降低影响的弱化．     

Structural model of substitutional sulfur in diamond

Based on ab initio calculations, it is found that the donor center of substitutional sulfur(S) in diamond with C_(2v) symmetry is more stable than that with C_(3v)symmetry, which is different from previous reports in literature. The energy difference of C_(2v)and C_(3v)structures is qualitatively affected by the supercell size, and the 216-atom supercell could be proposed as the minimum to obtain stable configuration of substitutional S in diamond. Using supercells of up to 512 atoms, the donor level of substitutional S with C_(2v)symmetry is deep.     

First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure

The electronic structure of S-doped TiO₂ with an optimized anatase structure was calculated within the framework of the density functional theory (DFT). For the calculation we built four kinds of supercells; type-A and B supercells consist of 12 and 48 atoms and a centered Ti atom is substituted for an S atom, while type-C and D supercells consist of 12 and 48 atoms and a centered O atom is substituted for an S atom. The supercells (type-B and D) were employed to adjust the S-concentration in TiO₂ to an experimental value of a few %. The changes of the lattice parameters are not significant in the type-A and B supercells. The phase transition from the tetragonal to the orthorhombic occurs in the type-C and D supercells. In the small supercell (type-A), S-related states are located in the range of −1.6 to 0 eV, and the S-states are band-like. In contrast, in the large supercell (type-B), S-related states appeared at about 0.9 eV above the top of the valence band, and the S-states are atomic-like. The localization of the S-related states is remarkable in the type-B supercell. In the type-D supercell, the S-related states were merged with the top of the valence band, and as a result the band-gap energy is narrowed by 0.7 eV. Despite a low S-concentration (3%) in the type-D supercell, the S-related states are somewhat band-like.     

Solid-phase wetting at grain boundaries in the Zr-Nb system

The microstructure of Zr-Nb polycrystalline alloys with niobium concentrations of 1, 2.5, 4, and 8 wt % is investigated in the temperature interval of 620–840°C. It is revealed that the second solid phase β-Nb forms either a chain of separate lens-like precipitates or continuous homogeneous layers at grain boundaries in zirconium, depending on the annealing temperature and the energy of the Zr/Zr grain boundary. It is shown that the greater the quantity of the second solid phase, the lower is the temperature of the termination of grain-boundary wetting. A model is constructed that explains the dependence of the temperature of grain boundary wetting on the amount of wetting phase. It is found that the complete wetting of all grain boundaries in zirconium by the second solid phase does not occur in Zr-Nb alloys.     

Influences of supercell termination and lateral row number on the determination of slow light properties of photonic crystal waveguides

We systematically analyze the effects of the use of an inaccurate supercell termination and an insufficient supercell size of plane-wave expansion method on the dispersion and the slow light properties of the photonic crystal waveguides. The inattentive use of supercells of photonic crystal waveguides appeared in the literature is found to be yielding errors in the dispersion and slow light characteristics of the fundamental guided mode of photonic crystal waveguides. In addition, extra modes appear in the photonic band gap of the photonic crystal waveguide due to inaccurate supercell termination. By examining the field distribution of the modes, the extra modes can be determined and removed from the band diagram. The dispersion, group index and bandwidth characteristics are observed to be less affecting from inaccurate supercell termination as the number of rows adjacent to the waveguide increases. Moreover, the dispersion and the group index-frequency curves of the fundamental guided mode of correctly terminated supercells are found to be converging as the lateral row number along the line-defect is increased.     

Computer modelling of ion migration in zirconia

Defect structure and migration pathways of cations in cubic zirconia (ZrO₂) have been calculated using two computer modelling techniques. The first is based on the Mott–Littleton method, which considers defects to be embedded in an otherwise perfect crystal, and the second is the supercell approach, which allows finite defect concentrations to be modelled. Using the first approach, migration pathways for both intrinsic and dopant cations have been calculated. Activation energies ranging from 3.1 to 5.8?eV have been calculated assuming a vacancy mechanism. For highly charged dopants a curved pathway was found to be favoured over a straight pathway. The effect of stabilizer concentration on the properties of the system investigated has been analysed using the supercell method; 3 × 3 × 3 and 4 × 4 × 4 supercells containing 3–40?mol% calcia (CaO) or yttria (Y₂O₃) have been constructed assuming a random distribution of both dopant cations and oxygen vacancies. After relaxation the oxygen vacancies were found to be located adjacent to the zirconium cations in the CaO-doped system, while remaining randomly ordered in the Y₂O₃-doped system. Also cation vacancies were created, and after relaxation they were surrounded in all systems (CaO-stabilized ZrO₂ and Y₂O₃-stabilized ZrO₂) on average by 2.7 oxygen vacancies.     

替位杂质对贵金属(111)表面稳定性影响的分子动力学研究

采用嵌入原子方法的原子间相互作用势，通过分子动力学方法研究了过渡族金属Cu，Ag，Au，Ni，Pd，Pt(111)表面的相互替位掺杂对表面稳定性的影响，计算了替位掺杂体系的表面能与表面空位形成能，探讨了影响表面稳定性的因素及其变化规律. 计算表明：替位杂质对表面能变化的影响主要是替位杂质的凝聚能和原子半径，而影响空位形成能变化的原因除凝聚能和原子半径外，合金溶解热具有重要的作用. 此外，通过替位杂质导致的体系表面能变化对合金体系的偏析行为进行了预测，理论预测与实验结果符合很好. 关键词： 替位杂质 贵金属 表面能 表面空位形成能     

Polar nanoregions in Pb(Mg<Subscript>1/3</Subscript>Nb<Subscript>2/3</Subscript>)O<Subscript>3</Subscript> (PMN): insights from a supercell approach

We report construction of a model of polar nanoregions in the PMN relaxor ferroelectric based on first-principles lattice dynamics for chemically ordered supercells [S.A. Prosandeev et al., Phys. Rev. B 70, 134110 (2004)], combined with invariance under permutations and dipole-dipole interaction as a source supporting randomly oriented residual polarization. Representative analytical estimates of polar nanore-gion — supercell mapping reproduce both nonzero local and zero macroscopic polarization of the structure, as well as the temperature change of the supercell anisotropy at cooling and field cooling.     

BxGa1-xAs合金电子结构与光学性质的第一性原理计算

基于密度泛函理论的第一性原理和特殊准随机近似方法,建立64原子的超胞并且对结构进行几何优化.计算和讨论具有闪锌矿结构的三元合金B_xGa_1-xAs的结构参数、电子结构和光学性质.结果表明：B_xGa_1-xAs的晶格常数与使用Vegard定理计算得到的值有微弱的偏离,键长存在明显的弛豫;计算得到的合金带隙弯曲参数变化较小（2.57 eV-5.01 eV）而且对组分变化的依赖很弱;最后分析硼的并入对GaAs光学参数包括介电函数、反射率、折射率、吸收系数和能量耗散函数的影响.     

Elastic lattice distortion in the statistical theory of multicomponent substitutional solid solutions with short-range order

The statistical theory of atomic distributions in multicomponent substitutional solid solutions with short-range order is considered, taking into account the various sizes of atomic components. The effect of elastic lattice distortions on the atomic distribution is estimated, and the dependence of the interatomic distance on alloy composition and amount of short-range order is calculated.     

Phonon structures of GaN-based random semiconductor alloys

Accurate modeling of thermal properties is strikingly important for developing next-generation electronics with high performance. Many thermal properties are closely related to phonon dispersions, such as sound velocity. However, random substituted semiconductor alloys A _x B_1-x usually lack translational symmetry, and simulation with periodic boundary conditions often requires large supercells, which makes phonon dispersion highly folded and hardly comparable with experimental results. Here, we adopt a large supercell with randomly distributed A and B atoms to investigate substitution effect on the phonon dispersions of semiconductor alloys systematically by using phonon unfolding method [F. Zheng, P. Zhang, Comput. Mater. Sci. 125, 218 (2016)]. The results reveal the extent to which phonon band characteristics in (In,Ga)N and Ga(N,P) are preserved or lost at different compositions and q points. Generally, most characteristics of phonon dispersions can be preserved with indium substitution of gallium in GaN, while substitution of nitrogen with phosphorus strongly perturbs the phonon dispersion of GaN, showing a rapid disintegration of the Bloch characteristics of optical modes and introducing localized impurity modes. In addition, the sound velocities of both (In,Ga)N and Ga(N,P) display a nearly linear behavior as a function of substitution compositions.