过渡金属锇在高压下的力学特性

 基于密度泛函理论平面波赝势法的第一性原理计算，研究了过渡金属锇在高压下的状态方程、弹性常数和其它力学性质。 计算结果表明：过渡金属锇具有很高的体积模量B₀（423.9 GPa）和弹性常数C₁₁（771.3 GPa）与C₃₃（852.0 GPa），与金刚石的（B₀=452.8 GPa，C₁₁=C₃₃=1 082.9 GPa）比较，具有超低压缩特性；表征材料抵抗剪切变形能力的弹性常数C₄₄（269.8 GPa）和切变模量（276.8 GPa）只有金刚石的（C₄₄=586.9 GPa，G=537.5 GPa）一半，而所成的又是纯金属键，因此锇不具有超硬性。最后，定性分析了它的高体积模量和低硬度的微观电子机制，这对于设计与合成新的超硬性材料具有启发意义。     

立方晶体超声物态方程弹性参数的高压测量

 用超声脉冲回波重合技术（PEO），在0.1~500 MPa流体静压力范围，测量了立方晶体Si和Bi₁₂GeO₂₀中沿[100]、[110]和[111]方向传播的纯纵波和切变波自然声速值随压力的变化。根据有限形变理论，由声速与压力关系的实验结果。确定了立方晶体Si和Bi₁₂GeO₂₀超声物态方程的弹性参数（含三阶和四阶弹性常数）。     

高压下材料弹性声速的一种经验表达式

 将铝、铁、铜等七种材料弹性声速的实测数据进行分析处理发现，其弹性声速随压力的变化均可以用一下关系：ln c=A₀+A₁ln p+A₂ln²p，很好的拟合。拟合结果与实测值的相对误差小于5%。     

0.5～4.0 GPa、100～300 ℃条件下辉长岩弹性波速及衰减特征

 报道了100～300 ℃、0.5～4.0 GPa条件下辉长岩纵波速度（v_P）和横波速度（v_S）,并且根据品质因子（Q_P、Q_S）的变化讨论了该条件下辉长岩的物性特征及其地震地质意义。实验结果表明：压力为0.5～4.0 GPa时,固定温度下辉长岩v_P、v_S、Q_P、Q_S随压力增大而递增,并且在0.5～2.3 GPa压力范围内它们随压力的变化率比在2.3～4.0 GPa范围内的大;固定压力下,温度从100 ℃增至300 ℃时,辉长岩v_P、v_S、Q_P、Q_S呈线性下降趋势。进一步分析得到：在0.5～2.3 GPa压力下,随着压力的增加辉长岩样品不断被压缩,样品的连续性变好,弹性加强,弹性波衰减变小,波速与Q值升高;在2.3～4.0 GPa压力下,样品被压密,样品接近连续弹性介质,弹性波衰减很小,波速与Q值的变化速率变小;在温度为100～300 ℃条件下,辉长岩样品内部以膨胀为主,样品密度变小,弹性波速与Q值呈线性下降趋势。研究结果表明,在岩石圈内构造应力局部集中会导致岩石Q值增大,岩石破裂、热物质局部聚集会导致岩石Q值降低,这也解释了地震前后观测到的震源区Q值的类似变化。     

31.2MeV α粒子在B核上的(α,t)、(α,d)和(α,p)反应的研究

我们用粒子鉴别系统测量了31.2MeV的α粒子在^11,10B核上的(α,t)、(α,d)和(α,p)反应的角分布; 由出射粒子的能谱, 我们分别得到了剩余核处于基态和不同激发态的十个角分布. 从角分布的形状看, 在¹¹B(α,t₀)¹²C_g﹒s, ¹¹B(α,d₀)¹³C_g﹒s, ¹⁰B(α,d₀)¹²C_g﹒s, ¹⁰B(α,d₁)¹²C_1st, ¹¹B(α,p₀)¹⁴C_g﹒s等反应中均有不同程度的后角上翘; 并且(α,t₀)和(α,p₀)的后角上翘的同位素效应似乎与(α, α)的反常散射的同位素效应相反.     

锰铜压力计的灵敏度

 文中根据K. Yosida对锰铜合金电阻率的理论，认为电阻率和下列各量成比例关系：ρ∝VDS/E_f，式中E_f是电子的费米能，V为导体体积，S为锰离子的自旋，D为交换积分函数。代入计算电阻的公式，求得ΔR/R=ΔD/D－ΔE_f/E_f+ΔS/S+2ΔV/(3V)，然后文中分别求出了上式中后边前三项和ΔV/V的关系，最后利用静力压缩曲线求得ΔR/R和流体静压力p的关系为：ΔR/R₀=2.41×10⁵×p (Pa)，流体动压力关系为：ΔR/R₀=2.8×10⁵×p (Pa)，和实验结果进行了比较，十分符合。     

C60高压X射线衍射研究

 采用同步辐射X光源和能量色散法对高纯C₆₀粉末样品进行高压原位X光衍射实验。由金刚石对顶压砧高压装置（DAC）产生高压,用已知状态方程的Pt粉末作内标,由Pt的衍射数据确定样品压力,最高压力达30 GPa。实验结果表明：室温常压下原始C₆₀样品为面心立方结构,晶格常数a=1.420 86 nm。高压下C₆₀的结构有所变化：从p=13.7 GPa开始,(311)线发生劈裂,形成低对称相;随着压力增加,衍射线逐渐变宽,强度逐渐变弱,压力超过25 GPa,衍射背底隆起,C₆₀开始转化成非晶相;在30 GPa左右,衍射线条完全消失,标志着向非晶相转化过程的完成。人们也对C₆₀样品不同压力的高压“淬火”相进行了X光衍射实验。采用非静水压的装样方式,最高压力达44 GPa,结果在30 GPa以上,C₆₀也转变为非晶相。最后我们对C₆₀晶体的压致非晶化现象进行了初步的讨论。     

非晶铁基合金中两类不同的压磁效应

 本文详细介绍了在0.000 1~2.3 GPa流体静压力下测量三种非晶合金饱和磁感应强度B_s和最大磁导率μ_max的实验方法。实验结果表明：三种非晶合金受压后B_s和μ_max表现各异，可归为两大类。（1）第一类压磁效应：总趋势是B_s和μ_max都随压力增加而下降，但在几个压力区B_s反常增高。如Fe₇₅Ni₅Si₅B₁₅非晶合金B_s随压力增加均匀下降，(Fe_0.85Co_0.15)Cu_0.4Si_4.4B_13.2非晶合金的B_s随压力增加降—升—再降。（2）第二类压磁效应，如Fe_78.75Cu_1.25Si₅B₁₅非晶合金的B_s和μ_max随压力增加都有未见报导过的微弱升高。分别结合局域电子模型的交换作用理论和巡游电子模型的刚带理论进行了讨论。     

四种非晶磁性合金在流体静高压下的磁化特性

 在0.000 1~2.4 GPa流体静压力范围选30~36个压力点详细测量出FeCoNiSiVB、FeSiB、FeCrSiB和FeCoSiB四种非晶合金磁化曲线和磁导率曲线的压力效应，并采用多项式精确拟合和计算机逐点比较求出四种非晶合金饱和磁感应强度B_s最大磁导率μ_max与压力的关系。发现：（1）总趋势是B_s和μ_max都随压力增加而减小；（2）在2~3各压力区B_s和μ_max皆呈现反常增高。“（1）”可归因于交换积分常数A随原子间距减小而减小，导致磁畴内自发磁化强度下降；“（2）”可能由于在某些窄的压力范围内静水压能够促进非晶合金微结构的短程有序化。     

高压下闪锌矿InN光电性质的密度泛函研究

 采用密度泛函理论,计算了闪锌矿型InN在压力下的结构、力学性质和光学性质,结果显示,随着压强的增大晶格常数减小。给出了零压下C₁₁、C₁₂、B、C_s、C₄₄的值及至70 GPa压力下弹性常数随压强的变化关系。结果表明,C₁₁、C₁₂、B随压强增大而增大,C_s、C₄₄随压强增大而减小,计算结果与现有实验和理论结果符合较好。在价带区,InN的分态密度（PDOS）有两个带,且在费米面附近密度很小,显示其倾向于形成稳定结构并且导电性较差。对闪锌矿型InN在高压下的光学性质研究发现,导带电子向高能方向偏移,而价带电子向低能方向偏移,结果导致能带间隙增大,光吸收谱在压力的作用发生了“蓝移”。研究结果对认识高压下闪锌矿型InN的结构、电学及光学性质具有重要意义。     

压力及杂质氢对金属锂弹性特性的影响

针对六角密堆金属锂16个原子超晶胞(supercell)、填隙一个氢原子的周期单元，采用基于密度泛函理论的平面波-赝势方法，研究了零温条件下压力及填隙氢掺杂对体系弹性性质的影响.结果表明氢掺杂导致体系的体模量增加.常压下掺杂体系的弹性常数C₁₁，C₃₃，C₆₆和C₁₂高于单质体系，剪切模量C₄₄有所下降，而C₁₃则与单质体系持平.压力作用下C₁₁，C₃₃和C₆₆一直大于单质体系，但C₁₂的值低于单质体系.在2GPa—4GPa压力区间内，弹性常数C₁₃呈反常变化，小于单质体系；在高压区掺杂体系的C₄₄和C₁₃则高于单质体系的相应量值，压力导致掺杂体系和单质体系之间剪切模的偏离加剧.掺杂体系在压力作用下依然保持压缩模的各向同性，具有和单质体系相似的特性. 关键词： 第一性原理 压力效应 弹性常数 金属锂     

High‐pressure Brillouin study of the elastic properties of rare‐gas solid xenon at pressures up to 45 GPa

The pressure dependences of three adiabatic elastic constants, adiabatic bulk modulus, refractive index, and elastic anisotropy, as well as Cauchy deviation of fcc solid Xe have been determined up to 10 GPa at 296 K by high‐pressure Brillouin scattering spectroscopy. The characteristics of elastic properties at high pressure of rare‐gas solid Xe are investigated by comparison with the previous studies on Ne, Ar, and Kr. Above 10 GPa, the occurrence of splitting in the Brillouin signals and the direction dependence of acoustic velocities for solid Xe clearly show partial phase transformation to the hcp structure reported by the previous X‐ray diffraction and Raman scattering studies. The shear elastic modulus in the hcp phase of solid Xe has also been estimated at pressures up to 45 GPa by using the pressure dependence of the Raman wavenumber shift for the E_2g mode. Copyright © 2008 John Wiley & Sons, Ltd.     

First-principles study of structural and elastic properties of CrO2 at high pressure

The structural and elastic properties of CrO₂ in the rutile phase under high pressures have been investigated using pseudopotential plane-wave method based on density functional theory. The optimized lattice parameters and the bulk modulus at zero pressure agree well with available experimental and theoretical data. The elastic constants C ₁₁, C ₁₂, C ₄₄, C ₃₃, C ₁₃, and C ₆₆ at zero pressure are calculated to be 359.91, 264.69, 143.28, 309.45, 218.45, and 260.74 GPa, respectively. Elastic constants, bulk modulus, shear modulus, Young's modulus, and Poisson's ratio under pressures are obtained. Our results indicate that the rutile phase is mechanically stable below 11.99 GPa. The elastic anisotropy of rutile phase under pressures has also been predicted.     

Pressure effects on structural,elastic and electronic properties of BaZnO2: first-principles study

The structural, elastic and electronic properties of BaZnO₂ under pressure are investigated by the plane wave pseudopotential density functional theory (DFT). The calculated lattice parameters and unit cell volume of BaZnO₂ at the ground state are in good agreement with the available experimental data and other theoretical data. The pressure dependences of elastic constants C_ij, bulk modulus B, shear modulus G, B/G, Poisson’ s ratio σ, Debye temperature Θ and aggregate acoustic velocities V_P and V_S are systematically investigated. It is shown that BaZnO₂ maintains ductile properties under the applied pressures. Analysis for the calculated elastic constants has been made to reveal the mechanical stability and mechanical anisotropy of BaZnO₂. At the ground state, the calculated compressional and shear wave velocities are 8.26 km/s and 1.81 km/s, respectively, and the Debye temperature Θ is 240.8 K. The pressure dependences of the density of states and the bonding property of BaZnO₂ are also investigated.     

A first-principles study on the structural and elastic properties and the equation of state of wurtzite-type cadmium selenide under pressure

A first-principles investigation on the crystal structural and elastic properties and the equation of state of wurtzite-type cadmium selenide (w-CdSe) has been conducted using the plane-wave pseudo-potential density functional theory and the quasi-harmonic Debye model. The elastic constants, the aggregate elastic moduli, the elastic anisotropy, and Poisson's ratio under pressure have been investigated. Our calculated equilibrium lattice constants, the elastic constants, and the aggregate elastic moduli at zero pressure are in good agreement with the experimental data and other theoretical results. The variations in the compressional and shear elastic wave velocities with pressure at zero temperature up to pressure 2.7 GPa have been studied; the computed Debye temperature at zero pressure and zero temperature is in reasonable agreement with the result of Bonello et al., In addition, the equation of state of w-CdSe in the pressure range of 0–2.7 GPa and up to a temperature of 900 K has also been obtained.     

Theoretical study of the structural phase transition and elastic properties of HfN under high pressures

The effect of hydrostatic pressure on the structures of HfN at 0 K was investigated by using the projector augmented wave (PAW) within the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). The transition pressure between NaCl (B1) and CsCl (B2) structures is predicted to be 277.3 GPa. This value is consistent with that reported by Kroll, while in contrast to the results obtained by Ojha et al. and Meenaatci et al. Moreover, the elastic properties of B1-HfN and B2-HfN under high pressures are successfully obtained. It is found that the elastic constants, bulk modulus B, shear modulus G, compressional and shear wave velocities increase monotonically with increasing pressure. The Debye temperature Θ calculated from the elastic constants of HfN is in good agreement with the experimental values. The anisotropies of B1-HfN and B2-HfN at zero pressure have also been discussed.     

Anisotropic contribution of magnetostriction to the elastic compliance constants in hexagonal materials: The Δs-effect

In this paper, we consider the single crystal analogue of the ΔE-effect in hexagonal materials with uniaxial magnetic anisotropy. We define Δs_ijld as the fractional change in the elastic compliance tensor s_ijkl in the demagnetized state relative to its value in the saturated state. The Δs-effect depends in general on the direction of the applied stress and the resulting magnetostrictive strain. We can show, however, that Δs_ijkl is always nonnegative when i=k and j=l. We then consider the measurements of the elastic constants in magnetic materials which have large magnetocrystalline anisotropy. The stresses applied in these measurements are not sufficient to rotate the magnetization away from the magnetically preferred direction, and hence cause no magnetostriction, and no Δs-effect. Therefore, it is not necessary to apply a saturating magnetic field along the easy axis in order to measure the true elastic constants in these materials.     

一维应变加载下单晶铁结构转变的微观研究

采用嵌入原子势和分子动力学方法,模拟了单晶铁在一维应变条件下由体心立方（bcc）转变为六角密排（hcp）结构的微观过程. 当应变加载至相变临界值时,hcp相开始均匀形核并沿{011}晶面长大为薄片状体系.弹性常数C₃₁和C₃₂在相变前被逐渐硬化,C₃₃则在相变前出现软化行为;当体系完全相变后,上述各弹性常数显示开始随体积压缩而迅速硬化,温度效应对晶格具有软化作用,可削弱C₃₃的硬化和软化过程;样品在压缩过程可出现孪晶结构,孪晶结构使晶格发生剪切变形.混合相中,hcp相势能比bcc相高,最大剪应力方向与bcc相反向;系统的偏应力与hcp相质量分数近似呈线性关系. 关键词： 结构转变 分子动力学 一维应变     

Elastic constants and anisotropy of RuB2 under pressure

The structural, elastic constants and anisotropy of RuB2 under pressure are investigated by first-principles calcula-tions based on the plane wave pseudopotential density functional theory method within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results accord well with the available experimental and other theoretical data. The elastic constants, elastic anisotropy, and Debye temperature Θ as a function of pressure are presented. It is concluded that RuB2 is brittle in nature at low pressure, whereas it becomes ductile at higher pressures. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of RuB2 up to 100 GPa.     

Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory.Using the relation between enthalpy and pressure,it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa.Then the elastic constants C 11,C 12,C 44,bulk modulus,shear modulus,Young modulus,anisotropy factor,Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs.The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.