体心立方多晶膜中应变能密度的各向异性分析

根据弹性理论和多晶膜的屈服强度公式，计算了附着在基体上体心立方多晶薄膜中不同取向晶粒中的应变能密度.结果表明：1）在屈服之前，对Fe和Ta两种薄膜，4个最小的应变能密度对应的晶粒取向依次为（100），（510），（410）和（511）；对Cr，Mo，Nb和V四种薄膜，4个最小的应变能密度对应的晶粒取向依次为（111），（332），（322）和（221）；对W膜，应变能密度与晶粒取向无关.2）在屈服的体心立方多晶膜中，4个最小的应变能密度对应的晶粒取向依次为（100），（111），（110）和（411）.从 关键词： 体心立方多晶薄膜 晶粒取向 应变能密度 织构     

Atomic displacements in dilute alloys of Cr, Nb and Mo

Kanzaki lattice static method is used to calculate the atomic displacements due to substitutional impurities in 3d (Cr) and 4d (Nb, Mo) metals. Wills and Harrison interatomic potential is used to calculate dynamical matrix and the impurity-induced forces up to second nearest neighbors. The calculated atomic displacements for 3d, 4d and 5d impurities in Cr (V, Mn, Fe, Ni, Nb, Mo, Ta and W), Nb (V, Cr, Mn, Fe, Zr, Mo, Ta and W) and Mo (V, Cr, Mn, Fe, Zr, Nb, Ta and W) are tabulated up to 10 NN’s. The strain field due to 3d impurities is least in Cr metal while it is larger in Nb and Mo metals. For 4d and 5d impurities the strain is larger in Cr metal than in Nb and Mo hosts. Similar trend is found for relaxation energies also.     

Representation surfaces of Young''s modulus and Poisson''s ratio for BCC transition metals

 The general expressions for the compliance , Young's modulus E(h k l) and Poisson's ratio υ(h k l) along an arbitrary direction [h k l] are given for cubic crystals. The representation surfaces, for which the length of the radius vector in the [h k l] direction equals to E(h k l) or υ(h k l), are constructed for seven BCC transition metals Cr, Fe, Mo, Nb, Ta, V and W. Neglecting W, which is isotropic, both representation surfaces of Young's modulus and Poisson's ratio are spherical surfaces. The remaining BCC transition metals may be grouped into two classes. In the first group (Cr, Mo, Nb and V) with negative values of s_A, Young's modulus surface has eight depressed corners and six rounded protuberances at the centers of the faces. In the second group (Fe and Ta) with positive values of s_A, on the contrary, Young's modulus surface has eight rounded protuberance corners and six depressions at the centers of the faces. The contrary conclusions are obtained for Poisson's ratio.     

过渡族BCC金属晶格动力学的改进分析型EAM模型

应用改进分析型EAM多体势,运用晶格动力学理论,具体计算了7种过渡族bcc金属(Cr,Fe,W,Mo,Ta,V,Nb)的[100],[110]和[111]三个晶向声子谱和比热.将计算结果与实验值进行了比较,较Johnson势有很大提高;并从方向性键合角度对符合情况进行了分析.     

Adhesion at the interfaces between BCC metals and α-Al<Subscript>2</Subscript>O<Subscript>3</Subscript>

Ab initio calculations of the atomic and electronic structures of Me(111)/α-Al₂O₃(0001) interfaces (Me = V, Cr, Nb, Mo, Ta, W) in the framework of density functional theory are reported. The energies of separation of metal films from oxide surfaces have been calculated. The structural and electronic factors responsible for the strong adhesion of bcc metal films on the oxygen termination of the surface of aluminum oxide have been analyzed.     

体心立方金属中间隙杂质原子组态的弹性研究——Ⅰ.间隙杂质原子的位置及扩散激活能

将金属视为一各向同性的、无限大的、均匀的连续弹性介质,利用弹性偶极子的概念,计算了在体心立方金属Fe,W,Mo,Ta,Nb中,间隙杂质原子C,N,O,H在四面体及八面体位置上的位置能。计算结果表明,除了H在W,Mo,Ta,Nb中是占据四面体位置外,其余的情况都是占据八面体位置,并求得了判定间隙原子是处在四面体抑八面体位置的临界半径。后一部分计算了间隙原子在八面体位置间扩散的激活能。所得的结论都与前人的实验结果较好地接近。     

Co-Al-W基高温合金的团簇成分式

Co-Al-W基高温合金具有类似于Ni基高温合金的γ+γ'相组织结构.根据面心立方固溶体的团簇加连接原子结构模型,Ni基高温合金的成分式即最稳定的化学近程序结构单元可以描述为第一近邻配位多面体团簇加上次近邻的三个连接原子.本文应用类似方法,首次给出了Co-Al-W基高温合金的团簇成分式.利用原子半径和团簇共振模型,可计算出Co-Al-W三元合金的团簇成分通式,为[Al-Co_(12)](Co,Al,W)_3,即以Al为中心原子、Co为壳层原子的[Al-Co_(12)]团簇加上三个连接原子.对于多元合金,需要先将元素进行分类:溶剂元素——类Co元素Co (Co, Cr, Fe, Re, Ni,Ir,Ru)和溶质元素——类Al元素Al (Al,W,Mo, Ta,Ti,Nb,V等);进而根据合金元素的配分行为,将类Co元素分为Co~γ(Cr, Fe, Re)和Co~(γ')(Ni, Ir, Ru);根据混合焓,将类Al元素分为Al, W (W, Mo)和Ta (Ta, Ti, Nb, V等).由此,任何多元Co-Al-W基高温合金均可简化为Co-Al伪二元体系或者Co-Al-(W,Ta)伪三元体系,其团簇加连接原子成分式为[Al-Co_(12)](Co_(1.0)Al_(2.0))(或[Al-Co_(12)] Co_(1.0)Al_(0.5)(W,Ta)_(1.5)=Co_(81.250)Al_(9.375)(W,Ta)_(9.375) at.%).其中,γ与γ'相的团簇成分式分别为[Al-Co_(12)](Co_(1.5)Al_(1.5))(或[Al-Co_(12)] Co_(1.5)Al_(0.5)(W,Ta)_(1.0)=Co_(84.375)Al_(9.375)(W,Ta)_(6.250) at.%)和[Al-Co_(12)](Co_(0.5)Al_(2.5))(或[Al-Co_(12)] Co_(0.5)Al_(0.5)(W, Ta)_(2.0)=Co_(78.125)Al_(9.375)(W,Ta)_(12.500)at.%).例如,Co_(82)Al_9W_9合金的团簇成分式为[Al-Co_(12)]Co_(1.1)Al_(0.4)W_(1.4)(～[Al-Co_(12)]Co_(1.0)Al_(0.5)W_(1.5)),其中γ相的团簇成分式为[Al-Co_(12)]Co_(1.6)Al_(0.4)W_(1.0)(～[Al-Co_(12)]Co_(1.5)Al_(0.5)W_(1.0)),γ'相的团簇成分式为[Al-Co_(12)]Co_(0.3)Al_(0.5)W_(2.2)(～[AlCo_(12)]Co_(0.5)Al_(0.5)W_(2.0)).     

Evaluation of multiaxial stress in textured cubic films by x-ray diffraction

X-ray diffraction is used extensively to determine the residual stress in bulk or thin film materials on the as- sumptions that the material is composed of fine crystals with random orientation and the stress state is biaxial and homogeneous through the x-ray penetrating region. The stress is calculated from the gradient of ε ～ sin^2 φ linear relation. But the method cannot be used in textured films due to nonlinear relation. In this paper, a novel method is proposed for measuring the multiaxial stresses in cubic films with any [hkl] fibre texture. As an example, a detailed analysis is given for measuring three-dimensional stresses in FCC films with [111] fibre texture.     

Young＇s modulus surface and Poisson＇s ratio curve for tetragonal crystals

This paper gives the general expressions for the compliance s′ijkl, Young＇s modulus E（hkl） and Poisson＇s ratio v（hkl, θ） along arbitrary loading direction [hkl] for tetragonal crystals. The representation surface for which the length of the radius vector in the [hkl] direction equals E（hkl） and representation curve for which the length of the radius vector with angle θ deviated from the reference directions [001^-], [100], [001^-], [101^-] and [112^-] equals v（100, θ）, v（001, θ）, v（110,θ）, v（101,θ） and v（111, θ） respectively, are constructed for nine tetragonal crystals （ammonium dihydrogen arsenate, ammonium dihydrogen phosphate, barium titanate, indium, nickel sulfate, potassium dihydrogen arsenate, potassium dihydrogen phosphate, tin and zircon）. The characteristics of them are analysed in detail.     

Self-diffusion of BCC transition metals calculated with MAEAM

The energy during the process of self-diffusion in BCC transition metals Fe, W, Mo, Cr, Ta, Nb and V has been calculated by using modified analytic embedded-atom method (MAEAM). For each kind of three diffusion mechanisms nearest-neighbor (NN), next-nearest-neighbor (NNN) and third-nearest-neighbor (TNN), the energy curve is symmetric and the maximum value of the energy appears at the middle point of the diffusion path. Determined mono-vacancy formation energy , migration energy and activation energy Q_1v for self-diffusion agree well with available experimental data of NN diffusion and are better than those obtained by the analytic embedded-atom method (AEAM) and Finnis–Sinclair models. Compared the energies corresponding to three diffusion mechanisms, the NN diffusion needs the lowest activation energy (and thus the lowest migration energy). So that, the NN mono-vacancy diffusion is favorable in BCC transition metals.     

Microstructural and compositional characteristics of GaN films grown on a ZnO-buffered Si (111) wafer

Polycrystalline GaN thin films have been deposited epitaxially on a ZnO-buffered (111)-oriented Si substrate by molecular beam epitaxy. The microstructural and compositional characteristics of the films were studied by analytical transmission electron microscopy (TEM). A SiO(2) amorphous layer about 3.5 nm in thickness between the Si/ZnO interface has been identified by means of spatially resolved electron energy loss spectroscopy. Cross-sectional and plan-view TEM investigations reveal (GaN/ZnO/SiO(2)/Si) layers exhibiting definite a crystallographic relationship: [111](Si)//[111](ZnO)//[0001](GaN) along the epitaxy direction. GaN films are polycrystalline with nanoscale grains ( approximately 100 nm in size) grown along [0001] direction with about 20 degrees between the (1l00) planes of adjacent grains. A three-dimensional growth mode for the buffer layer and the film is proposed to explain the formation of the as-grown polycrystalline GaN films and the functionality of the buffer layer.     

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.     

用热丝CVD技术制备场发射冷阴极金刚石薄膜

以甲烷和氢气的混合气体为原料,用热丝化学汽相淀积法,在(100)硅衬底上800℃温度时异质生长出适合场发射的金刚石薄膜.然后用扫描电子显微镜、X射线衍射仪、透射电子显微镜和喇曼光谱仪等对其进行了分析,结果表明,所制备的薄膜是多晶金刚石,而且在(111)晶相择优生长.在扫描电子显微镜下(111)晶粒的外形几乎都是四面体结构,具有很多尖端,可以加强一定电压下的电场,所以所制备的薄膜能够满足低压场发射的要求.     

Growth of orientation-controlled Pb(Mg,Nb)O3-PbTiO3 thin films on Si(100) by using oriented MgO films as buffers

Thin films of relaxor ferroelectric Pb(Mg,Nb)O₃-PbTiO₃ with different orientations were grown by pulsed-laser deposition on Si(100). By using (111)-, (110)- and (100)-oriented MgO thin film as buffer and the LaNiO₃ thin film as a bottom electrode, (110)- and (100)- oriented or preferred and polycrystalline PMN-PT thin films were obtained. The (110)-oriented PMN-PT thin film showed dielectric permittivity of about 1350 and loss factor cosδ of <0.07. PACS 68.55.Jk; 81.15.Fg; 77.84.Dy     

Work function of adsorption systems potassium on tantalum and on molybdenum

Work functions φ_hkl of thermally annealed and potassium covered tantalum and molybdenum as a function of potassium surface density on (011), (112), (100) and (111) planes of these metals have been measured using a field emission microscope. The measurements have been performed at liquid nitrogen temperature (immobile layers). The work function decreases linearly at first, then more slowly, passes through a minimum, and then attains a constant value. Quantitative data on the dependence of φ_hklon surface density of potassium, N_hkl, for tantalum, molybdenum and tungsten have been compared. The principal results of the observations are: (i) for K on Ta, Mo, and W the work function minimum exhibits no distinct dependence on the type of substrate, however, it proves to depend on crystallographic direction of the latter; (ii) the values of the high coverage limit work function are approximately equal for one type of metal planes; (iii) the values of the high coverage limit surface densities of potassium adsorbed on Ta(011), Mo(011) and W(011) surfaces are approximately equal to the surface density of the (011) plane of bulk potassium crystal.     

Energy and orientation dependence of atom displacement in BCC metals studied by high-voltage electron microscopy

The dependence of the atom displacement rate in Nb, Mo, and Ta on electron energy and irradiation direction has been determined at elevated temperatures by high-voltage electron microscopy. The minimum displacement threshold energy of 24 eV (Nb), 27 eV (Mo), and 14 eV-22 eV (Ta) occurs along the 〈100〉 directions.     

Electric field gradient in transitional dilute alloys

The electric field gradient (EFG) and the asymmetry parameter (η) due to transition metal impurities in the host metals Al, Cu and V are investigated. The valence EFG is formulated using dielectric screening theory in conjunction with pseudopotential theory. The size EFG is evaluated in the elastic continuum limit for a screened point charge model of the host metal. The detailed calculations are carried out forAl (Sc, Fe, Cr),Cu (Ni, Pd, Pt) andV (Ti, Cr, Fe, Nb, Ta, W) alloys.     

Sol–gel derived ferroelectric Bi3.15Nd0.85Ti3O12 thin films of predominant 100/010/119 orientation deposited both on Nb-doped (011)SrTiO3 and on (011)SrRuO3/(011)SrTiO3

Ferroelectric Bi_3.15Nd_0.85Ti₃O₁₂ (BNdT) thin films of predominant 100/010/119 orientation were grown through a cheap and simple sol–gel process both on Nb-doped (011)SrTiO₃ and on (011)SrRuO₃/(011)SrTiO₃. Using rapid heating rates during crystallization, films containing 28% (100)/(010)-oriented grains plus 19% (119)-oriented grains were obtained on SrRuO₃/SrTiO₃, while 30% (100)/(010)- and 18% (119)-oriented grains were obtained on Nb:SrTiO₃. The films consist of columnar grains and 90° a–b domains exist in large BNdT grains. The BNdT thin films exhibit excellent ferroelectric and dielectric properties with a remanent polarization 2P_r=39.2 μC/cm² and a dielectric constant ε_r=184.5. PACS 77.80.Fm; 77.80.Dj; 68.60.Wm; 68.55.Jk; 68.37.Lp     

Quantum interference effects in a multidriven transition Fg=3←→Fe=2

We have theoretically and experimentally studied the quantum coherence effects of a degenerate transition Fg =3←→Fe=2 system interacting with a weak linearly polarized （with σ＋ components） probe light and a strong linearly polarized （with σ＋ components） coupling field. Due to the competition between the drive Rabi frequency and the Zeeman splitting, electromagnetically induced transparency （EIT） and electromagnetically induced absorption （EIA） are present at the different values of applied magnetic field in the case where the Zeeman splitting of excited state Δe is larger than the Zeeman splitting of ground state Δg （i.e.Δe 〉 Δg）.     

Estimating the Critical Glass Transition Rate of Pure Metals Using Molecular Dynamic Modeling

Doklady Physics - The critical cooling rates $${{{v}}_{{\text{c}}}}$$ at which pure metals Mg, Al, Ti, Fe, Co, Ni, Cu, Zr, Mo, Pd, Ag, Ta, W, Pt, Au, and Pb transit to an amorphous state (vitrify),...