Viscosity Characteristic in Metallic Melts with Medium／Short-Range Order Structures

Viscosities and liquid structure of alloys Cu75Al25, Cu87Sn13 and Al-12.5%Si and pure metals Cu and Sn are investigated by using torsional oscillation viscometry and high temperature x-ray diffractometry. The viscosities of pure metals and eutectic alloy melts along with the short-range order structure are found to follow the Arrhenius law in a wide range of temperature above the liquidus. The breakpoints in Arrhenius plots emerge when the structures of alloy melts are transformed from the medium-range order structure to the short-range order structure. It has been found that the change of the viscosity of the metallic alloys is a characteristic of microstructure transformation in the related melts.     

First-principles influence of study of GaTAs7 multi-charge on ionic cluster and its structure

This paper investigates the structures and stabilities of neutral GaTAs7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of GaTAs7 cluster are found. It confirms that the ground state structure of neutral GaTAs7 cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga7As7 cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral GaTAs7 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral GaTAs7 cluster is zero because all electrons axe paired together in their respective moleculax orbits. But for the ionic GaTAs7 cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.     

Three Kinds of Velocity Structure Function in Turbulent Flows

Based on the local multi-scale eddy structures in turbulent flows, we elucidate the essential difference between the real turbulent field with a finite Reynolds number and the Kolmogorov fully developed random field. The motion of fluid particles in the real turbulent field is not fully random. There exist multi-scale structures due to the effect of viscosity. Actually the movements of fluid particles in the turbulent field are restricted by such eddy structures. Furthermore, concept of the locally averaged velocity structure function is put forward to describe the relative strain distortion of two adjacent turbulent eddy structures at a certain scale. The time sequence of the longitudinal velocity component at different vertical locations in turbulent boundary layer has been elaborately measured by the constant temperature anemometry of model 1FA-300 in a wind tunnel. The experiment proves that the locally averaged velocity structure function is in agreement with the wavelet-coefficient structure function.     

Molecular Dynamics Study of Stability of Solid Solutions and Amorphous Phase in the Cu-Al System

The relative stability of fee and bcc solid solutions and amorphous phase with different compositions in the Cu-Al system is studied by molecular dynamics simulations with n-body potentials. For CU1-xAlx alloys, the calculations show that the fee solid solution has the lowest energies in the composition region with x 〈 0.32 or x 〉 0.72, while the bcc solid solution has the lowest energies in the central composition range, in agreement with the ball-milling experiments that a single bcc solid solution with 0.30 〈 x 〈 0.70 is obtained. The evolution of structures in solid solutions and amorphous phase is studied by the coordination number （CN） and bond-length analysis so as to unveil the underlying physics. It is found that the energy sequence among three phases is determined by the competition in energy change originating from the bond length and CNs （or the number of bonds）.     

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.     

First-principles study of Ga7As7 ionic cluster and influence of multi-charge on its structure

This paper investigates the structures and stabilities of neutral Ga7As7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of Ga7As7 cluster are found. It confirms that the ground state structure of neutral Ga7As7 cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga7As7 cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral Ga7As7 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral Ga7As7 cluster is zero because all electrons are paired together in their respective molecular orbits. But for the ionic Ga7As7 cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.     

Reversibility of Temperature-Induced Liquid Transition in Pb26Sn42Bi32 Melt: Experimental Evidence with Electrical Property

Exploring nature of liquid structures and properties is becoming more interesting in various fundamental and applied fields. With different resorts including the resistivity method, temperature-induced liquid-liquid structure transitions （TI-LLST） have been suggested and verified to occur in some liquid alloys, while the reversibility of TI- LLST has rarely been examined as yet. Unlike some other investigated liquid alloys, here we show that electrical resistivity of Pb26Sn42Bi32 melt exhibit an anomalous change in the first heating run and a reversible change in the following cooling and heating cycles. Taking account of the structural sensitivity of electrical resistivity, the abnormal patterns suggest two sorts of TI-LLST that are irreversible and reversible in the liquid ternary alloy, respectively. This interesting phenomenon together with other growing evidence imply that liquid structures and their change characteristics are multiform and complex.     

Molecular Dynamics Simulation of Xe Behavior in U-Mo Alloys Fuel

Classical molecular dynamics simulations are used to investigate the fission gas Xe behavior in a U-Mo alloy fuel matrix. The embedded atom method potential proposed by Smirnova et al. is used to describe the U-Mo-Xe system. The results show that the initial configuration of interstitial Xe atoms in U-Mo alloys is very instable and has a strong tendency to get together and to form a Xe bubble by ejecting the adjacent U atoms and Mo atoms from their former normal lattice sites. The pressure in Xe bubbles is initially quite high and then drops with increasing Xe concentration obviously. The matrix swelling of U-Mo alloys associated with the Xe bubble growth follows approximately a linear relationship with the ratio of Xe to U at low Xe concentration while the rate of swelling increases rapidly at high Xe concentration. The simulation results are in good agreement with the experimental data. The recovery of the damaged structure in the U-Mo alloys matrix is also investigated. It is shown that a damaged structure cannot be recovered completely after a system is relaxed for a long time while still having lots of defects.     

Investigation of multicomponent chemical short-range order in NiZr2

The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSI~Os in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases.     

Structure—Depandent Electronic and Optical Properties of the Martensitic Alloys TiAu

The atomic and electronic structures together with the optical properties of TiAu in the low-temperature B19 and B11 phases are calculated by using first principles local density functional approaches.Our results show that the B11 structure is more stable than B19 for the TiAu alloy in ordered equiatomic composition (Ti:Au=50:50).At low temperatures,the B11 structure should exist as a binary alloy from the energetic consideration.The accurate atomic positions in the unit cell have been given by fully force relaxed calculations.The calculated optical conductivities of B19 and B11 phases show a drastic change in the region of 1.5 to 3.5eV.     

Al-Ni二元系中一种新型缺陷点阵

本文从点阵间隔、密度以及衍射强度的测量详尽地研究了Al-Ni合金在δ相区内的结构变化。点阵间隔的量度表明:在不到4原子百分数的狭隘均匀范围内,α和c初则随Ni含量的增加而递减,过理想成分Ni₂Al₃以后,则又随Ni含量的增加而递增;也就是说,α和c在理想成分处同时出现最小值。密度和衍射强度的数据无可辩驳地指出这样一个事实:当Ni含量少于理想成分时,每晶胞所含的原子数恒为5,Al原子无规地替代了在赝立方体心位置上的部分Ni原子;当Ni含量超出理想成分时,每晶胞所含的原子数多于5,多余的Ni原子无规地填充到原来在理想结构中所空出的部分体心位置上去。决定这些变化的主要困素是基本结构单位内所含的平均价电子数,在δ相区内,每基本结构单位即每赝立方体的平均价电子数不能小于3。δ相和同一系统中的β相适成互补的对应关系,它是合金相缺陷点阵的一种新类型。     

Al-Ni-Co三元系中(Ni,Co)3Al4的晶体结构——一种由空位控制的新合金相

(Ni,Co)₃Al₄。是Al-Ni-Co三元系中的一种三元相,其均匀存在范围在室温为,55—58.5A/0 Al,26—35A/0 Ni和10-15.5A/0 Co。这个三元相属立方晶系,空间群为O_h¹⁰-Ia3d,每晶胞含112个原子,在室温的点阵常数为α=11.3962?。这个结构是由64个CsCI型基本结构单位堆垛而成的一种超结构。在这64个基本结构单位中,有16个体心位置是有序地空着的,在16(b)的等效位置上构成了16个八面体空位。基本结构单位的角位置16(a)和48(f)都由Al原子占据着,而心位置48(g)则由Ni原子和Co原子无规地占据着。由于空位的存在,原子位置从其原来的CsCl型结构单位位置有所偏离;测定的结果是,x_f=0.010,x_g=0.369。从合金相的存在范围及原子在结构内的分布情况,这个合金相的理想化合式决定为(Ni,Co)₃Al₄,每单胞含16个化合式量。 关键词：     

Na||Sb-Pb-Sn液态金属电池电极的价电子结构与热-电性能计算

应用固体与分子经验电子理论系统地研究液态金属池Na||Sb-Pb-Sn电极的价电子结构与热、电性能.研究结果表明:电极合金的价电子结构与其性能密切关联.阴极合金Na_1–xIA_x (IA=K, Rb, Cs)的晶格电子随着掺杂量的增加而减少,诱发合金的熔点、结合能随掺杂量的增加而降低. Na离子输运到阳极,与阳极Sb-Sn-Pb形成产物NaSb_3, NaSn, Na₁₅Sn_4, NaPb.其理论熔点与实验相符. NaSb_3的平均晶格电子数最少,开路电压最高.研究表明:对于Na||Sb-Pb-Sn液态金属电池体系而言,晶格电子扮演重要的角色,可以调控电极的热、电性能.     

Electron density and electron redistribution in alloys—II: Electron density in alloys and intermetallic phases

Electron density for alloys which have close-packed metallic structures is calculated by assigning valence electrons to octahedral and tetrahedral interstices, a method which has been previously used for elemental metals. Some localization of electron density is proposed for β -phases when there is considerable difference in ion core sizes. This method of characterizing electron density in alloys can be used to derive structures with the amount of electron transfer if an assumption is made for the volume fraction occupied by each component of the alloy. In general, the electronic structure of intermetallic phases appears to be dominated by the correspondence of a definite number of valence electrons with the number of interstices in the metallic structure (the Hume-Rothery $\text{e}\text{a}$ ratios). The model used can also accommodate electron distributions which include both ionic and covalent components of electron density. This is the case for Laves phases and the metallic A-15 compounds. There is a preponderance of intermetallic phases where one component is a d-shell metal. Evidence is presented that in several such alloys there is a change in d-shell configuration of the elemental metal which serves to minimize size differences of the ion cores of the alloy.     

Atomistic details of precipitates in lean Al–Mg–Si alloys with trace additions of Ag and Ge studied by HAADF-STEM and DFT

Abstract

Bonding energies and volume misfits for alloying elements and vacancies in multicomponent Al–Mg–Si alloys have been calculated using density functional theory (DFT). A detailed atomic scale analysis has been done for characteristic precipitate structures, using high-angle annular dark-field scanning transmission electron microscopy. Two new stacking configurations of the important strengthening phase β′′ were discovered in the Ge-added alloy. All three stacking variations were found to be energetically favourable to form from DFT calculations. The second stacking configuration, β₂′′, contains vacated columns in its unit cell, consequently requiring less solute to create the same volume fraction of precipitate needles. DFT suggests a lower formation enthalpy per atom for β₂′′ when Si is exchanged with Ge. In the alloy containing Ag additions, a new Q’/C-like local configuration containing Ag instead of Cu was discovered, also this phase was deemed energetically favourable from DFT.     

第一性原理研究semi-Heusler合金CoCrTe和CoCrSb的半金属性和磁性

采用第一性原理的全势能线性缀加平面波方法,对semi-Heusler合金CoCrTe和CoCrSb的电子结构进行自旋极化计算.CoCrTe和CoCrSb处于平衡晶格常数时是半金属性铁磁体,其半金属隙分别为0.28和0.22 eV,晶胞总磁矩为3.00μB和2.00μB.CoCrTe和CoCrSb的晶胞总磁矩主要来自于Cr原子磁矩.Co,Te和Sb的原子磁矩较小,它们的磁矩方向与Cr原子的磁矩方向相反.使晶格常数在±13%的范围内变化(相对于平衡晶格常数),并计算CoCrTe和CoCrSb的电子结构.计算研究表明,CoCrTe和CoCrSb的晶格常数变化分别在-11.4%—9.0%和-11.2%—2.0%时仍具有半金属性,并且它们晶胞总磁矩稳定于3.00μB和2.00μB.     

Effect of high pressure on metastable and stable intermediate hcp phases formed in the Ag-17at%Ge alloy

Abstract

A metastable hexagonal close-packed (hcp) phase obtained by rapid quenching from the melt has been compressed to 5.7 GPa and annealed up to 1023 K. The axial ratios (c/a) of the hcp structure at the initial state, the stable state annealed under high pressure (5.7 GPa, 673 K) and the quenched state from high pressure and high temperature condition are 1.630, 1.635 and 1.628, respectively.

The volume reduction of the hcp structure by application of high pressure gives rise to increase the c/a ratio, which corresponds to an apparent reduction in the number of valence electrons per atom (e/a) in the Hume-Rothery alloys.     

Effect of rotating magnetic field on microstructure formation of directionally solidified Sn–1.6Cd peritectic alloy

In order to investigate the effect of rotating magnetic field on the microstructure formation of peritectic alloys, directional solidification experiments of Sn–1.6Cd peritectic alloy have been conducted under different rotating magnetic field conditions. The directional solidification microstructure of Sn–1.6Cd peritectic alloy changes from banded structure to axisymmetric isolated banded structure to axisymmetric oscillatory tree-like banded structure and to single primary phase structure when the magnetic Taylor number of forced-melt flow generated by a rotating magnetic field increases from 0 to 91 to 364 and to 1456. The second and third banded structures are observed in a peritectic alloy for the first time. The results indicate that it is possible to control solidification microstructure and prepare a single primary phase structure by using a rotating magnetic field during directional solidification of peritectic alloys. The experiments show that the effect of forced-melt flow on solute distribution transforms from solute buildup to homogenization with an increase in the magnetic Taylor number. The formation mechanisms of those structures are also discussed.     

On the magnetic properties of mechanosynthesized Co-Fe-Ni ternary alloys

X-ray diffraction, Mössbauer spectroscopy and magnetization measurements were used as complementary methods to obtain structural data and to determine magnetic properties of the mechanically synthesized and subsequently thermally treated Co-Fe-Ni alloys. New, however approximate, phase diagrams were established on the basis of X-ray diffraction investigations. Mössbauer spectroscopy and magnetization measurements allowed to reveal practically linear correlation between the average values of the hyperfine magnetic field induction, 〈B_hf〉, and the effective magnetic moments, μ_eff, of the alloys. The decrease in 〈B_hf〉 with the number of electrons per atom, e/a, was observed. Moreover, the dependence of μ_eff on the valence 3d and 4s electrons per atom follows the Slater-Pauling curve. Thermal treatment of mechanosynthesized Co-Fe-Ni alloys led to some changes in the phase diagrams, increase in the grain size and decrease of the level of internal strains in alloys. Dependencies of lattice constants, average hyperfine magnetic fields, effective magnetic moments and Curie temperatures on the number of electrons per atom have the same trends for mechanically synthesized as well as for thermally treated alloys.     

Structural studies of La \mathsf{_{1-x}}Sr\mathsf{_{x}}MnO \mathsf {_{3 + \delta}} (x = 0.1-1.0)

We report here for the first time (particularly for $x \ge 0.5$ ) a systematic structural study using Rietveld Profile Refinement of powder X-ray diffraction data on the series of polycrystalline compounds La_1-x Sr _x MnO $_{3 + \delta}$ (0.1 ≤ x ≤ 1.0). The iodometric redox titration results show that the compounds $0.1\le x\le 0.4$ and the end compound are oxygen excess and deficient respectively and the compounds in the compositional range 0.5 ≤ x ≤ 0.9 are oxygen stoichiometric within the experimental error. It is found that the structure remains hexagonal until x = 0.4 composition. On further doping, at x = 0.5 composition, a structural transition to orthorhombic phase is observed. Around this composition, very small variations in the Mn-O(2)-Mn and average Mn-Mn bond distances are observed. For above x = 0.5, until x = 0.8 composition, the structure remains orthorhombic with reduced orthorhombic distortion. For the next compound, x = 0.9, a mixed hexagonal and orthorhombic phase is observed where the hexagonal phase is 6 layered with stacking sequence of ABCACB type and the orthorhombic phase is more distorted than that of x = 0.8 composition. The end compound is a four layered hexagonal structure with stacking sequence ABAC type which is more distorted than ABCACB type. As one goes down the series, a decrease in the volume per formula unit and average Mn-O bond distance are observed except at x = 0.9 composition. The observed structural transitions from hexagonal to orthorhombic to layered hexagonal phase can be explained under the electrostatic limit.