Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide

The mechanical properties and deformation mechanisms of boron carbide under a-axis and c-axis uniaxial compression are investigated by ab initio calculations based on the density functional theory.Strong anisotropy is observed.Under a-axis and c-axis compression,the maximum stresses are 89.0 GPa and 172.2 GPa respectively.Under a-axis compression,the destruction of icosahedra results in the unrecoverable deformation,while under c-axis compression,the main deformation mechanism is the formation of new bonds between the boron atoms in the three-atom chains and the equatorial boron atoms in the neighboring icosahedra.     

Pressure-induced weak moment in the two-dimensional antiferromagnet (C2H5NH3)2CuCl4

Abstract

The two-dimensional Heisenberg antiferromagnet (C₂H₅NH₃)₂CuCl₄ has the ferromagnetic intralayer exchange interaction, while the extremely weak interlayer exchange interaction is antiferromagnetic. Neutron scattering experiments under high pressures have been performed on this compound. We confirm that the spin structure changes around 1～2 GPa from the collinear alignment along the a-axis to a spin-canting one. The weak moment due to the canting is parallel to the c-axis. The results indicate that the ferromagnetic intralayer and the antiferromagnetic interlayer exchange interactions are maintained up to 1～2 GPa. Why the weak ferromagnetic moment along the c-axis occurs is due to a lowering of crystal symmetry by pressure.     

压强下TaB和TaB2力学和超导性质的第一性原理研究

采用基于密度泛函理论的第一性原理赝势平面波方法, 在广义梯度近似下研究了TaB和TaB2在不同压强下的弹性常数、原子结构、电子结构以及超导性质及其对两者物理性质不同进行了比较. 计算结果表明随着压强的增加, 弹性常数和体弹模量随之增加, 而相对晶格常数a/a0, b/b0, c/c0和相对体积V/V0随压强增加而减小. 在高压下, TaB沿着a轴方向的压缩性要比b轴方向大, 而b轴方向的压缩性要比c轴方向大; TaB2是沿着c轴方向的压缩性要比a轴方向的压缩性大. 电子结构分析表明TaB2的原子态杂化程度比TaB的原子态杂化程度要高, 这与TaB2的体弹模量比TaB的体弹模量高的结果相一致. 依据Bardeen-Cooper-Schrieffer超导理论, TaB和TaB2费米能级处态密度的值随着压强的增加而降低, 说明它们的超导转变温度Tc随着压强的增加而降低.     

First-principles investigation on the structural and elastic properties of cubic-Fe_2 TiAl under high pressures

The structural, elastic, and thermodynamic properties of cubic-Fe 2 TiAl under high temperatures and pressures are investigated by performing ab initio calculation and using the quasi-harmonic Debye model. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. The thermodynamic properties of Fe 2 TiAl such as thermal expansion coefficient, Debye temperature, and heat capacity in ranges of 0 K-1200 K and 0 GPa-250 GPa are also obtained. The calculation results indicate that the heat capacities at different pressures all increase with temperature increasing and are close to the Dulong-Petit limit at higher temperatures, Debye temperature decreases with temperature increasing, and increases with pressure rising. The cubic-Fe 2 TiAl is stable mechanically under 250 GPa. Moreover, under lower pressure, thermal expansion coefficient rises rapidly with temperature increasing, and the increasing rate becomes slow at higher pressure.     

GdBaCuO超导薄膜Tc值的优化实验研究

用倒筒式直流磁控溅射装置在LaAlO₃单晶基片上原位沉积了GdBaCuO（GBCO）薄膜．系统调查了GBCO薄膜的超导性质与溅射温度T_s、溅射压力和靶组成的变化规律，发现在720—820℃较宽的基片温度范围、在较低的溅射气压（40Pa）、较高的溅射速率（0.03nm/s）下均可制备出T_c0＞92K，（005）峰摇摆曲线半高宽不大于0.2、膜面非常光滑且具有良好外延特性的c轴嵌镶单晶薄膜．在最佳条件下（T_s=820℃，气 关键词：     

高压下TiAl3结构及热动力学性质的第一性原理研究

采用平面波赝势密度泛函理论研究了钛铝系金属间化合物TiAl₃的结构性质, 计算值与实验值及其他理论值相符合. 通过准谐德拜模型研究了TiAl₃的热动力学性质, 计算得到了相对体积(V/V₀)与压强和温度的关系, 以及不同温度和压强下的热膨胀系数和热容. 与TiAl的计算结果进行对比, 发现随着温度的升高, TiAl的热膨胀系数增大的速度高于TiAl₃, 且随着压强的增大温度效应减弱; TiAl₃的热容值近似为TiAl的热容值的2倍. 关键词： 结构性质 热动力学性质 第一性原理 高压     

动载下剪应力对硫化镉单晶相变影响的实验研究

 动载下剪应力对相变起始压力有无影响，长期以来一直是一个未解决的问题。Duvall和Graham建议用硫化镉（CdS）晶体来作为判断材料。本文采用前后压电石英传感器方法系统地研究了高速平面撞击下的c轴CdS单晶试样中剪应力对相变起始压力的影响。实验测得其轴向相变起始应力为σ_T=(3.25±0.1) GPa，对应的平均压力p_T=(2.29±0.07) GPa，与静高压值2.3 GPa相比在实验误差范围内很吻合，这时相应的剪应力τ_T=0.72 GPa，高达平均压力的31.5%。这一结果表明，相变机制可以假定为仅与临界平均应力或临界热力学状态有关，剪应力对相变起始压力的影响可以忽略。     

Anomalous behavior and phase transformation of α-GaOOH nanocrystals under static compression

The structural compression mechanism and compressibility of gallium oxyhydroxide, α-GaOOH, are investigated by in situ synchrotron radiation x-ray diffraction at pressures up to 31.0 GPa by using the diamond anvil cell technique. Theα-GaOOH sustains its orthorhombic structure when the pressure is lower than 23.8 GPa. The compression is anisotropic under hydrostatic conditions, with the a-axis being most compressible. The compression proceeds mainly by shrinkage of the void channels formed by the coordination GaO_3(OH)_3 octahedra of the crystal structure. Anomaly is found in the compression behavior to occur at 14.6GPa, which is concomitant with the equatorial distortion of the GaO_3(OH)_3 octahedra. A kink occurs at 14.6 GPa in the plot of finite strain f versus normalized stress F, indicating the change in the bulk compression behavior. The fittings of a second order Birch–Murnaghan equation of state to the P–V data in different pressure ranges result in the bulk moduli B_0= 199(1) GPa for P 14.6 GPa and B_0= 167(2) GPa for P 14.6 GPa. As the pressure is increased to about 25.8 GPa, a first-order phase transformation takes place, which is evidenced by the abrupt decrease in the unit cell volume and b and c lattice parameters.     

A study on strain affecting electronic structures and optical properties of wurtzite Mg0.25 Zn0.75O by first-principles

We have made a first principles study to investigate density of states, band structure, the dielectric function and absorption spectra of wurtzite Mg 0.25 Zn 0.75 O. The calculation is carried out in a-axis and c-axis strain changing in the range from 0.3 to -0.2 in intervals of 0.1. The results calculated from density of states show that the bottom of conduction band is always dominated by Zn 4s and the top of valence band is always dominated by O 2p in a-axis and c-axis strain. Zn 4s will shift to higher energy range when a-axis strain changes in the range from 0.3 to 0, and then shift to lower energy range when a-axis strain changes in the range from 0 to -0.2. But Zn 4s will always shift to higher energy range when c-axis strain changes in the range from 0.3 to -0.2. The variations of band gap calculated from band structure and absorption spectra are also investigated, which are consistent with the results obtained from density of states. In addition, we analyse and discuss the imaginary part of the dielectric function ε 2 .     

Structural reorientation of PLD grown La2NiO4 thin films

Single crystal La₂NiO₄ films were grown on STO (001) substrates by use of pulsed laser deposition (PLD). It was found that these films grow with the c-axis in the out of plane direction up to a certain critical thickness. Films thicker than that resulted in a structural reorientation from c-axis to a-axis out of plane orientation. The evolution of the c and a axis were measured by using a four circle X-ray diffractometer.     

C轴压力下ZnO晶体结构及电子性质的第一性原理研究

本文采用基于密度泛函理论(DFT)的第一性原理方法对ZnO晶体在c轴取向压力作用下的晶体结构、电子结构的变化进行了研究. 结果表明,当压力在0到6 GPa区间时,晶格参数呈线性变化,带隙随压力增大而增大,显示弹性应变特征;当压力从6 GPa增大到10 GPa的过程中,晶体结构有了较大变化,出现了介于常压下纤锌矿结构和等静压高压下NaCl结构之间的类石墨结构(Graphitelike structure). 伴随着这一结构相变,ZnO的晶格参数,能隙和态密度等电子结构出现了较大跃变.     

C轴压力下ZnO晶体结构及电子性质的第一性原理研究

本文采用基于密度泛函理论(DFT)的第一性原理方法对ZnO晶体在c轴取向压力作用下的晶体结构、电子结构的变化进行了研究.结果表明,当压力在0～6 GPa区间时,晶格参数呈线性变化,带隙随压力增大而增大,显示弹性应变特征;当压力从6 GPa增大到10 GPa的过程中,晶体结构有了较大变化,出现了介于常压下纤锌矿结构和等静压高压下NaCl结构之间的类石墨结构(Graphitelike structure).伴随着这一结构相变,ZnO的晶格参数,能隙和态密度等电子结构出现了较大跃变.     

Formation of the ferroelectric domains in epitaxial PbTiO3 thin films grown by metalorganic chemical vapor deposition

3 thin films have been prepared by metalorganic chemical vapor deposition under reduced pressure. The formation of ferroelectric domains in films grown on SrTiO₃ and LaAlO₃ substrates was investigated by synchrotron radiation and Rutherford backscattering spectroscopy. Single-domain (3000-Å thick) and multi-domain (4500-Å thick) PbTiO₃ films were produced on SrTiO₃. For multi-domain PbTiO₃ film, the c-domain presented epitaxial structure with its c-axis perpendicular to the substrate surface, while a-domains aligned four-fold symmetrically with c-domains by 2.79^° off the c-axis of c-domains. In the film, the measured lattice constants (a, b and c) of the a- and c-domains were different from each other, indicating that the films suffered a modulated strain during domain formation. In contrast, both the a and c domains of films on LaAlO₃ were alternatively aligned on substrate with the a-axis of the a-domain and the c-axis of c-domains perpendicular to the substrate surface. Two-dimensional distribution of these domains is proposed and the formation of these kinds of domains is discussed. The surface morphology and phase transition process of single and multi domain PbTiO₃ film on SrTiO₃ were studied by atomic force microscope (AFM) and high temperature X-ray diffraction, respectively. Received: 15 August 1996/Accepted: 21 January 1997     

Superconducting phase diagram of Li metal in nearly hydrostatic pressures up to 67 GPa

The dependence of the superconducting transition temperature T(c) on nearly hydrostatic pressure has been determined to 67 GPa in an ac susceptibility measurement for a Li sample embedded in helium pressure medium. With increasing pressure, superconductivity appears at 5.47 K for 20.3 GPa, T(c) rising rapidly to approximately 14 K at 30 GPa. The T(c)(P) dependence to 67 GPa differs significantly from that observed in previous studies where no pressure medium was used. Evidence is given that superconductivity in Li competes with symmetry breaking structural phase transitions which occur near 20, 30, and 62 GPa. In the pressure range 20-30 GPa, T(c) is found to decrease rapidly in a dc magnetic field, the first evidence that Li is a type I superconductor.     

Band structure,electron-phonon interaction and superconductivity of yttrium hypocarbide

Band parameters and superconductivity of yttrium hypocarbide (Y₂C) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of Y₂C implied that the latter has a metallic character.The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (λ) is found to be 0.362 suggesting thus that Y₂C is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (μ* = 0.10) yielded a superconducting critical temperature T_c of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) λ and T_c are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in Y₂C.The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic Y₂C is weak.     

高压下Pd-Ni-P过饱和固溶体的形成

本文中研究了Pd₄₀Ni₄₀P₂₀金属玻璃小球(直径在0.1—1.0mm的范围)在4GPa压力下的晶化过程。与常压晶化实验相比,高压下样品的晶化温度以15K/GPa的速率增加。在接近熔点进行高压退火时,获得单相过饱和固溶体。其晶体结构为面心立方。将铸态Pd₄₀Ni₄₀P₂₀合金在高压下进行退火,同样得到了该固溶相,表明该相为一新的高压相。 关键词：     

单壁碳纳米管的高压拉曼研究

采用金刚石对顶砧装置对直径分布在1.3 nm左右的单壁碳纳米管进行了高压拉曼光谱研究.实验结果表明随压力的增加碳管的截面形状发生了由圆到椭圆再到扁平的变化,这和我们之前的研究结果一致.从31 GPa卸压至常压后碳管的结构得到了较好的保持,这个压力值明显高于传统的Sp2键结构的碳材料所能稳定存在的压力范围(20 GPa以...     

Temperature dependence of the thermal conductivity for tellurium dioxide

The thermal conductivity of tellurium dioxide is reported as a function of temperature. At 77K, the thermal conductivity is 0.09 W/cm-K and it decreases approximately as the inverse of the temperature to a value of 0.02 W/cm-K at 300K. The anisotropy between the a- and c-axes is less than 20% over the entire experimental temperature range, with the a-axis more conductive than the c-axis. By making some simplifying assumptions, the phonon mean free paths and relaxation times are deduced.     

Magnetic Moment of Fe and Magnetocrystalline Anisotropy of Fe-rich Intermetallic Compounds Under Pressure

Magnetization and magnetocrystalline anisotropy of Fe-rich R -Fe intermetallics ( R =Y and rare earths) have been studied under pressure up to 1 GPa in temperatures from 5 K to 350 K using a miniature CuBe pressure cell and a SQUID magnetometer. A decrease of Fe-moment under pressure depends strongly on local environment parameters such as a local atomic volume, local coordination of Fe-atoms and hybridization. The pressure-induced changes of magnetocrystalline anisotropy energy are caused by both, the pressure decrease of magnetization M S and the pressure effect on the crystal electric field interactions. The pressure experiments allow to distinguish both the effects.