碘化钠弹性常数和声速的量子力学从头算

采用从头算平面波赝势(PWP)方法结合电子交换关联能的广义梯度近似(GGA)理论,对不同压力下碘化钠的晶体结构进行几何优化计算,得到体系的最稳定优化构型和相应的能量,利用胡克定律计算得到了相应压力下的弹性性质,取得了碘化钠单晶在零温条件下、压力0~30 GPa范围内弹性常数与压力的关系.根据弹性波在晶体中的传播行为求解了碘化钠单晶[100][、110]、[111]三个主要方向的声速.     

P原子的光学模型势与核极化修正

基于SIC-X_α的较为严格的计算方法,对于Rydberg电子态的交换参数采用自洽场模型计算核极化,结果比文献[15[的计算方法要精确.另外文献[15]在计算P²³⁸U的能级跃迁时,模型还不够完善,存在着难以克服的弊端,计算结果也不可能准确.20世纪70年代初,Batty就进行强相互作用势模型的研究,经过二十几次不断探索与改进,在1997—2000年给出了光学模型势的正确形式.对Rydberg电子态的交换参数采用自洽场模型计算核极化,用以修正Batty光学模型势下的P²³⁸U能级跃迁,得到反质子原子的相应能级.结果与实验数据相当符合.连同π^-,K^-,∑^-,Ξ^-原子的情况支持了Batty光学模型势在描写核子间强相互作用的正确性,同时也表明计算核极化的方法是正确的,为反粒子原子及奇特原子的深入研究及应用提供了理论依据.     

微型自由电子激光电子运动特性分析

作者曾首次提出以铁电单晶表面势代替摇摆器磁场的自由电子激光新机制.本文从单电子的洛仑兹方程出发,对电子的单摆方程,共振行为进行了研究,获得了第j个表面势共振态的增益公式.单摆方程和文献[1]中从能量方程得到的一致,本文的研究充实了文献[1]的论据。     

立方面心C60晶体晶格振动的研究

采用C60 分子之间相互作用势的Kihara形式 ,研究了立方面心C60 晶体的晶格振动问题 ,得到了质心振动沿 [111]、[110 ]及 [10 0 ]方向的声子散射圆频率分布曲线及C60 晶格振动频率的态密度分布 .采用所得到的C60晶格振动频率的态密度分布 ,计算了晶体C60 在 2 98K时的等压热容 ,所得数值与实验值相符 .     

液态氦冲击压缩性理论计算

 采用孤立氦原子两体排斥势和微扰变分液体理论计算了液态氦一次和二次冲击压缩曲线。与文献[4]实验结果比较发现,在相同体积下,理论计算压力偏高30%~50%,表明高温高密度状态下,氦原子间的等效排斥势比孤立氦原子两体排斥势低很多。文中分析讨论了引起液态氦在高压下异常“软化”现象的可能机制和理论处理方法。     

WBEPM下PbⅠ原子JJ耦合Rydberg态能级研究

在最弱受约束电子势模型理论框架下,利用Martin公式研究了PbⅠ原子在JJ耦合下的Rydberg系列能级,计算了6pnd1/2[5/2]3(n≥6)和6png1/2[5/2]3(n≥5)两个光谱系列的能级和量子亏损值,结果与实验值符合较好,最大相对误差小于0.032%.表明该方法对jj耦合下的能级计算也是合适的.     

咪唑[4, 5-f] 1, 10-邻菲罗啉及其2-取代芳基衍生物的电子结构与光谱性质

分别采用B3LYP/6-31G(d)和CIS/6-31G(d)方法对咪唑[4, 5-f] 1, 10-邻菲罗啉(ip)及其8种2-取代芳基衍生物的基态(S0)和单重激发态(S1)的几何构型进行了全优化, 并采用含时的度泛函理论(TD-DFT)计算了上述化合物的电子吸收和电子发射光谱. 分析了取代基对咪唑[4, 5-f] 1, 10-邻菲罗啉的电子结构、前线分子轨道、电离势Ip、电子亲和势EA及电子光谱的影响. 计算结果表明, 取代基使8种取代衍生物前线分子轨道(LUMO-HOMO)能隙降低,导致其最大吸收和发射波长均发生了红移. 化合物1～8的跃迁类型均为分子内电荷转移（ICT）跃迁,且1～4和5～8的电子转移方向刚好相反. 溶剂对其电子光谱也有影响, 振子强度增大, 最大发射波长红移. 另外, 8种取代衍生物的电离势降低, 电子亲和势增大, 化合物1~4易于空穴的注入, 5~8易于电子的注入.     

咪唑[4, 5-f] 1, 10-邻菲罗啉及其2-取代芳基衍生物的电子结构与光谱性质

分别采用B3LYP/6-31G(d)和CIS/6-31G(d)方法对咪唑[4, 5-f] 1, 10-邻菲罗啉(ip)及其8种2-取代芳基衍生物的基态(S0)和单重激发态(S1)的几何构型进行了全优化, 并采用含时的度泛函理论(TD-DFT)计算了上述化合物的电子吸收和电子发射光谱. 分析了取代基对咪唑[4, 5-f] 1, 10-邻菲罗啉的电子结构、前线分子轨道、电离势Ip、电子亲和势EA及电子光谱的影响. 计算结果表明, 取代基使8种取代衍生物前线分子轨道(LUMO-HOMO)能隙降低,导致其最大吸收和发射波长均发生了红移. 化合物1～8的跃迁类型均为分子内电荷转移（ICT）跃迁,且1～4和5～8的电子转移方向刚好相反. 溶剂对其电子光谱也有影响, 振子强度增大, 最大发射波长红移. 另外, 8种取代衍生物的电离势降低, 电子亲和势增大, 化合物1~4易于空穴的注入, 5~8易于电子的注入.     

在局域子空间中计算给定范围内的能量本征值

通过能量算符δ函数作用于完全随机格点波函数,构造了可用于直接计算给定范围[Emin,Emax]内能量本征值和本征函数的局域子空间.在非正交局域基下详细推导了交迭积分和哈密顿算符在分立位置表象中的表示,讨论了广义本征值问题的解法.以Morse势和Henon-Heiles势的多个能量范围为例检验了算法     

氖原子奇宇称里德堡能级的理论计算

本文依据最弱受约束电子势模型理论,计算了氖原子1s22s22p5(2Po3/2)ns 2[3/2]o1,2(n=3～50) 和 1s22s22p5(2Po3/2)nd 2[1/2]o0,1(n=3～50)里德堡系列能级和量子亏损.计算结果与已有的51个实验数据符合得很好,并预言了141个能级的位置.     

A simple analytical EAM model for bcc metals including Cr and its application

An analytical embedded atom method (EAM) model, which can treat bcc transition metal Chromium, has been developed. In this model, a new potential was presented, and a modified term has been introduced to fit the negative Cauchy pressure P _c=(C₁₂-C₄₄)/2 for element Cr. The new model was applied to calculating the thermodynamic properties of binary alloys of all bcc transition metals V, Nb, Ta, Cr, Mo, W and Fe. The calculated dilute-solution enthalpies and formation enthalpies of random alloys are in good agreement with the experimental data available, the results from the first-principles calculations, and the results of thermodynamic calculations.     

Radiation damage in bcc metals studied by TDPAC

The time-differential perturbed angular correlation (TDPAC) method is an excellent tool for the study of radiation damage in metals and it has been applied successfully to many fcc metals. Recently, some investigations have been performed with bcc metals, where it is more difficult to obtain reliable results because the open lattice easily absorbs many impurities. After a short general introduction to the field, the power of the TDPAC method is demonstrated by showing in detail recent results obtained by our group in Bonn for the bcc metal tungsten. Finally, the present situation for all non-ferromagnetic bcc metals is summarized.     

Strain-induced interaction of interstitials in IVA group hcp metals

Strain-induced (elastic) interactions of oxygen, nitrogen and carbon atoms in IVA group metals, α-Ti, Zr, and -Hf, are calculated in the framework of the microscopic Krivoglaz-Kanzaki-Khachaturyan theory. The experimental elastic constants, lattice spacing of the host metal, and concentration expansion coefficients are used as the input numerical parameters. The resulting interactions are stronger in α-Ti than in α-Zr and α-Hf. A comparative analysis of interactions in the hcp IVA group metals with those in bcc and fcc solid solutions reveals the crystal structure effect. In general, the strain-induced interactions of O, N, and C in hcp IVA group metals are weaker than in bcc solid solutions and are stronger than in fcc solid solutions.     

Pressure-volume calculation in bcc metals using Born stability criteria

A simple analytical two-body potential φ(r) = −Ar ⁻ⁿ + B exp(−pr ^m) is considered for P-V calculations in bcc metals using Born stability criteria. It is shown that the stability of bcc metals can be expressed uniquely as a function of a parameter q (discussed in the text). The P-V calculations are done in ten bcc metals. The calculations are compared with the experimental data of shock-wave measurements and also with other potential available. It is found out that the present potential is better than the other two-body potentials in case of bcc metals. Further, the calculations done for TOEC and the first pressure derivative of SOEC are found in good agreement with the reported results.     

HIGH pressure structural investigations of zirconium using LMTO method

Abstract

The structural energy differences have been calculated for zirconium as a function of pressure at zero temperature using the Andersen force theorem and the linear muffin tin orbital method. The structures included are the following: α (hcp), the room temperature room pressure phase, ω- a three atom simple hexagonal, bcc and fcc. Our calculations show that the bcc structure would become energetically most favourable above 11 GPa. This results is in agreement with well known correlation between the crystal structure and the d-electron population in transition metals at normal volume. The diamond anvil cell based high pressure x-ray diffraction experiments are in progress to verify this result.     

Dislocation decoration and raft formation in irradiated materials

Experimental observations of dislocation decoration with self-interstitial atom (SIA) clusters and of SIA cluster rafts are analysed to establish the mechanisms controlling these phenomena in bcc metals. The elastic interaction between SIA clusters, and between clusters and dislocations is included in kinetic Monte Carlo (KMC) simulations of damage evolution in irradiated bcc metals. The results indicate that SIA clusters, which normally migrate by 1D glide, rotate due to their elastic interactions, and that this rotation is necessary to explain experimentally-observed dislocation decoration and raft formation in neutron-irradiated pure iron. The critical dose for raft formation in iron is shown to depend on the intrinsic glide/rotation characteristics of SIA clusters. The model is compared with experimental observations for the evolution of defect cluster densities (sessile SIA clusters and nano-voids), dislocation decoration characteristics and the conditions for raft formation.     

Cold brittleness and fracture of metals with various crystal lattices: Dislocation mechanisms

The dislocation mechanisms of formation of the ductile–brittle transition temperature and the low-temperature brittle fracture of metals (single crystals, polycrystals) with various crystal lattices (bcc, fcc, hcp) are considered. The conditions of appearance of cold shortness and intracrystalline crack propagation (brittle fracture) are determined. These conditions can be met in bcc and some hcp metals and cannot be met in fcc and many hcp metals. The nondestructive internal friction (at 100 kHz) method is used to determine the temperature ranges of cold shortness (ductile–brittle transition temperatures) in bcc metals (ferritic–martensitic EK-181 steel, V–4Ti–4Cr alloy), which depend on their structure–phase state and strength (yield strength).     

Calculated elastic constants of dilute alloys based on bcc metals

The elastic constants of dilute alloys based on bcc metals have been calculated using the Green’s function method obtaining explicit expressions for change in elastic constants in terms oft-matrix. The crystal impurity problem is discussed within an impurity model containing central and non-central force constant changes extended up to second neighbours of the impurity. The effect of volume change on elastic constants and a contribution from electron pressure term are considered. Numerical results for changes in three elastic moduli have been presented for a number of dilute alloys based on Mo, Nb, W, Ta and V.     

Thermodynamics of elastic strength of the metal surface layer

This paper presents a physicochemical model that establishes a connection between the elastic strength of the surface layer (SL) of metal and its surface Gibbs energy. The elastic limit of SL along the low-index face of the metal single crystal under stress during the transition from elastic to plastic deformation was calculated. Calculation shows that the elastic limit of metal SL with fcc and bcc structures is approximately three orders of magnitude higher than the yield strength of these metals in bulk and close to nanohardness of the metals, in particular; for Cu(111) и Al(111), it is 5.3 and 2.8?GPa, respectively. In the light of the proposed model, the effect of lowering the elastic strength of metal SL due to adsorption of surfactant is formulated.