MgO和Cu的弹性常数随温度及压强变化关系的研究

从Anderson-Grüneisen参数定义式和热膨胀系数定义式出发,根据Tallon的普遍化理论,推导出了一个用于计算弹性常数的理论模型,用所得到的理论模型分别计算了MgO和Cu两种固体材料的弹性常数C_(11)、C_(12)和C_(44)随压强以及温度变化的理论数值,并将理论计算结果与Kumar模型计算结果以及相关实验数据进行了比较,对所得到的理论模型计算结果与Kumar模型计算结果之间的差异性进行了分析和探讨.研究结果表明:所推导的理论模型计算结果与实验数据更加符合,并且由于所用的推导方法不依赖于晶体的结构,因此该模型具有更好的合理性和普适性.     

MgO和Cu的弹性常数随温度及压强变化关系的研究

从Anderson-Grüneisen参数定义式和热膨胀系数定义式出发，根据Tallon的普遍化理论,推导出了一个用于计算弹性常数的理论模型,用所得到的理论模型分别计算了MgO和Cu两种固体材料的弹性常数 、 和 随压强以及温度变化的理论数值，并将理论计算结果与Kumar模型计算结果以及相关实验数据进行了比较，对所得到的理论模型计算结果与Kumar模型计算结果之间的差异性进行了分析和探讨。研究结果表明：所推导的理论模型计算结果与实验数据更加符合，并且由于所用的推导方法不依赖于晶体的结构,因此该模型具有更好的合理性和普适性。     

MgO和Cu的弹性常数随温度及压强变化关系的研究

从Anderson-Grüneisen参数定义式和热膨胀系数定义式出发,根据Tallon的普遍化理论,推导出了一个用于计算弹性常数的理论模型,用所得到的理论模型分别计算了MgO和Cu两种固体材料的弹性常数 、 和 随压强以及温度变化的理论数值,并将理论计算结果与Kumar模型计算结果以及相关实验数据进行了比较,对所得到的理论模型计算结果与Kumar模型计算结果之间的差异性进行了分析和探讨。研究结果表明：所推导的理论模型计算结果与实验数据更加符合,并且由于所用的推导方法不依赖于晶体的结构,因此该模型具有更好的合理性和普适性。     

A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca3Mn2O7

The structural and elastic properties of multiferroic Ca3Mn2O7 with ferroelectric orthorhombic （O-phase） and paraelectric tetragonal structures （T-phase） have been studied by first-principles calculations within the generalized gradient approximation （GGA） and the GGA plus Hubbard U approaches （GGA ＋ U）. The calculated theoretical structures are in good agreement with the experimental values. The T-phase is found to be antiferromagnetic （AFM） and the AFM O-phase is more stable than the T-phase, which also agree with the experiments. On these bases, the single-crystal elastic constants （Cijs） and elastic properties of polycrystalline aggregates are investigated for the two phases. Our elasticity calculations indicate Ca3Mn2O7 is mechanically stable against volume expansions. The AFM O-phase is found to be a ductile material, while the AFM T-phase shows brittle nature and tends to be elastically isotropic. We also investigate the influence of strong correlation effects on the elastic properties, qualitatively consistent results are obtained in a reasonable range of values of U. Finally, the ionicity is discussed by Bader analysis. Our work provides useful guidance for the experimental elasticity measurements of Ca3Mn2O7, and makes the strain energy calculation in multiferroic Ca3Mn2O7 thin films possible.     

高压下硫化钙的弹性和热力学性质的第一性原理计算

利用基于密度泛函理论的第一性原理平面波赝势方法结合准谐德拜模型研究NaCl结构的CaS在高压下的弹性和热力学性质.计算得到的零温零压下的晶格常数、体弹模量与实验值符合得很好.弹性常数和弹性模量随着压强的增大而增大.压强对体弹模量和热膨胀系数的影响大于温度的影响.热容随压强的升高而降低,在高温下热容接近于Dulong-Petit极限.通过求解Gibbs自由能计算得到B1结构和B2结构CaS的相变压为36.61 GPa.     

Ashkin-Teller Formalism for Elastic Response of DNA Molecule to External Force and Torque

We propose an Ashkin-Teller-like model for elastic response of DNA molecule to external force and torque. The base-stacking interaction is described in a simple and uniform way. We obtain the phase diagram of dsDNA, and in particular, the transition from 13 form to the S state induced by stretching and twisting. The elastic response of the ssDNA is presented also in a unified formalism. The close relation of dsDNA molecule structure with elastic response is shown clearly. The calculated folding angle of the dsDNA molecule is 59.2°.     

Simulation of elastic displacement of surface during laser short pulse heating of gold

The laser short pulse heating initiates nonequilibrium heating of the substrate material, which in turn results in the thermal stresses developing in the region below the surface. The surface temperature can be measured possibly through the monitoring of the resulting surface displacement. This requires in detail investigation into the surface displacement and surface temperature rises across the heated spot during the laser short pulse heating process. In the present study, the laser short pulse heating of gold surface is considered and the temperature rise at the surface and elastic displacement of the surface are investigated. The spatial and temporal distributions of surface displacement and surface temperature are predicted and the elastic response of the substrate material due to temperature rise is explored. It is found that the temporal and spatial distributions of the surface displacement do not follow the temperature rise at the surface. Consequently, care should be taken when measuring the temperature rise at the surface by means of monitoring the surface displacement during a laser short pulse heating process.     

Pion-proton elastic scattering at 200 GeV/c

Recent measurements of differential and elastic cross-sections, slope parameters and ratios of the real and imaginary parts of the forward scattering amplitudes for pion-proton elastic scattering at 200 GeV/c have been fitted by using a simple Regge pole model with phenomenological residue functions. The computed results for total cross-sections have also been compared with the experimental data.     

First-principles studies of effects of interstitial boron and carbon on the structural,elastic, and electronic properties of Ni solution and Ni_3Al intermetallics

The effects of boron and carbon on the structural, elastic, and electronic properties of both Ni solution and Ni_3Al intermetallics are investigated using first-principles calculations. The results agree well with theoretical and experimental data from previous studies and are analyzed based on the density of states and charge density. It is found that both boron and carbon are inclined to occupy the Ni-rich interstices in Ni_3Al, which gives rise to a cubic interstitial phase. In addition,the interstitial boron and carbon have different effects on the elastic moduli of Ni and Ni_3Al. The calculation results for the G/B and Poisson's ratios further demonstrate that interstitial boron and carbon can both reduce the brittleness of Ni, thereby increasing its ductility. Meanwhile, boron can also enhance the ductility of the Ni_3Al while carbon hardly has an effect on its brittleness or ductility.     

含定向非均匀体固体材料的横观各向同性有效弹性模量

针对非均匀体定向指向的情况,将非均匀体对弹性波的散射等效为球形有效体对弹性波的散射,推导出了呈现横观各向同性的有效弹性模量.理论分析表明:本文得到的有效模量公式至少具有二阶精度.数值计算表明:本文的有效模量随孔隙度增加而降低,不会出现Hudson模型中在孔隙度超过一定阈值后不减反增的问题.另外,在非均匀体指向随机的情况,本文得到的有效模量公式归结为Kuster-Toks z模型的公式.对于由扁状裂隙作为非均匀体的孔隙岩石,裂隙内液体主要影响横观各向同性对称轴方向的纵波模量.     

Second-harmonic generation in centro-symmetric semiconductors

Summary The crystallographic dependence of optical-second-harmonic generation (SHG) in Si and Ge single crystals is obtained with 10 ps pulses at 527 nm and at incident fluences above the threshold for laser melting of the crystal lattice. We find that the experimentally observed dependence of SHG on crystal orientation remains unchanged up to the damage limit. Observed selection rules are analysed in terms of various possible contributions.

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Riassunto Generazione della seconda armonica ottica è ottenuta nei monocristalli di Si e Ge con impulsi laser di 10 ps, a 527 nm, e con densità di energia inpingente superiore all soglia per la fuzione del reticolo cristallino. Si osserva che la seconda armonica mantiene la propria dipendenza dall' orientazione cristallografica, indipendente dal valore della densità di energia che è incidente sulla superficie cristallina, fino alla soglia del danno. Il mutamento d'intensità di generazione a secondo orientazione cristallografica e piano di polarizzazione è stato analizzato in funzione di vari contributi probabili.

     

Elastic moduli and internal friction of nanocrystalline Pd and PdSi as a function of temperature

Resonant ultrasound spectroscopy was used to study the elastic constants and internal friction of two nanocrystalline palladium samples over the temperature range 3–300 K. The first material, nc-Pd, had a grain size of 80–100 nm and a density 93% of that of single-crystal bulk palladium. The second material, nc-PdSi containing 0.5 at.% Si, had a grain size of 15–22 nm and a density 97% of the single-crystal value. The bulk and shear moduli were significantly reduced in the nc-Pd material from that expected based on single-crystal data, the effect being greater for the bulk modulus. The moduli of nc-PdSi were reduced 4–5% from that based on crystalline Pd. As compared to previous reports of the elastic moduli of nanocrystalline palladium (grain size 5–15 nm) the present values for the larger-grained nc-Pd are comparable, but the present values for the smaller-grained nc-PdSi are considerably higher. An internal friction peak and a modulus defect were found in the nc-Pd material, but not in the nc-PdSi material. These effects are attributed to a relaxation process at the grain boundaries. The temperature dependence of the moduli is similar to that of crystalline palladium and is strongly influenced by electronic effects.     

理论研究VTiTaNbAl_x高熵合金的结构与弹性力学性质

实验已证明VTiTaNbAl_x高熵合金(HEAs)为单相固溶体,它采用了体心立方结构.在本文中,我们使用基于密度泛函理论的饼模轨道(EMTO)结合相干势近似(CPA)方法,计算并分析了此高熵合金体系的平衡体性质,弹性常数及多晶弹性模量.结果表明:此系列高熵合金符合单相高熵合金的理论判据,具有较好的内在塑性,等摩尔比的VTiTaNb高熵合金趋于弹性各向同性.随着Al含量的增加,此系列高熵合金的弹性各向异性趋于增大,但对多晶弹性模量几乎没有影响;同时讨论了基于弹性常数计算的德拜温度.     

理论研究VTiTaNbAlx高熵合金的结构与弹性力学性质

实验已证明VTiTaNbAlx高熵合金(HEAs)为单相固溶体,它采用了体心立方结构. 在这篇文章中,我们使用基于密度泛函理论的饼模轨道(EMTO)结合相干势近似(CPA)方法,计算并分析了此高熵合金体系的平衡体性质,弹性常数及多晶弹性模量. 结果表明：此系列高熵合金符合单相高熵合金的理论判据,具有较好的内在塑性,等摩尔比的VTiTaNb高熵合金趋于弹性各向同性. 随着Al含量的增加,此系列高熵合金的弹性各向异性趋于增大,但对多晶弹性模量几乎没有影响;同时讨论了基于弹性常数计算的德拜温度.     

压力对六角密堆结构金属锂弹性的影响

 采用密度泛涵理论第一原理赝势方法,利用应力和应变的关系计算了压力下六角密堆结构金属锂的弹性常数。计算结果显示,C₁₂、C₁₃随着压力的增加而线性增加,而压力对C₄₄和C₆₆的影响并不大。在各个压力点C₃₃值都要比C₁₁的值大,表明金属锂在z方向的硬度要比x、y方向的硬度大。还发现在理论预测的结构相变区域,C₁₁和C₃₃有一个跳跃。通过对压缩波各向异性参数Δp和剪切波各向异性参数Δs₁、Δs₂的计算发现,零压下Δp＝1,并且高压下Δp值也接近1,表明压缩时金属锂表现出各向同性。Δs₁、Δs₂值远离1,并且随着压力的增加这种远离趋势不断增强,表现很强的剪切弹性各向异性。还讨论了压力对Cauchy关系和相对弹性常数的影响。     

Elastic mechanical grain interactions in polycrystalline materials; analysis by diffraction-line broadening

Abstract

Experimental investigations have revealed that the Neerfeld–Hill and Eshelby–Kröner models, for grain interactions in massive, bulk (in particular, macroscopically isotropic) polycrystals, and a recently proposed effective grain-interaction model for macroscopically anisotropic polycrystals, as thin films, provide good estimates for the macroscopic (mechanical and) X-ray elastic constants and stress factors of such polycrystalline aggregates. These models can also be used to calculate the strain variation among the diffracting crystallites, i.e. the diffraction-line broadening induced by elastic grain interactions can thus be predicted. This work provides an assessment of diffraction-line broadening induced by elastic loading of polycrystalline specimens according to the various grain-interaction models. It is shown that the variety of environment, and thus the heterogeneity of the stress–strain states experienced by each of the individual grains exhibiting the same crystallographic orientation in a real polycrystal, cannot be accounted for by traditional grain-interaction models, where all grains of the same crystallographic orientation in the specimen frame of reference are considered to experience the same stress–strain state. A significant degree of broadening which is induced by the heterogeneity of the environments of the individual crystallites is calculated on the basis of a finite element algorithm. The obtained results have vast implication for diffraction-line broadening analysis and modelling of the elastic behaviour of massive polycrystals.     

Differential elastic cross-sections of excited exotic hydrogen atoms

Differential cross-sections for the elastic scattering of excited exotic hydrogen atoms by hydrogenic atoms are calculated for the first time. The calculations are performed for exotic atoms (μ a,π a; a=p,d,t) in the states with the principal quantum numbers n=2-10 at relative motion energies E=0.001-15 eV and at scattering angles ϑ =0–180^00B0;. This revised version was published online in August 2006 with corrections to the Cover Date.     

Elastic waves in noncohesive frictionless granular crystals

An ordered structure of noncohesive spherical beads constitutes a phononic crystal. This type of media combines the properties of wave propagation in phononic crystals (dispersion due to the geometrical periodicity) with the properties of wave propagation in granular media (nonlinearities, rotational degree of freedom) and gives the opportunity to have interesting features as tunable frequency band gaps for example.In this work, the acoustic bulk modes of a hexagonal close packed (hcp) structure of beads, considered as rigid masses connected by springs, are theoretically evaluated and their associated resonance frequencies are compared to experimental results. When friction is neglected, the elastic interaction between the beads are reduced to a normal spring interaction given by the Hertz theory. According to this theory, the rigidity of the contact depends on its static loading. The theory predicts the existence of elastic transverse and longitudinal acoustical-type modes and transverse and longitudinal optical-type modes.The acoustic transfer function of a hcp crystal slab built with stainless steel beads is measured and its resonance frequencies are compared to the theoretical predictions. Despite some differences between theory and experiments, which could come for instance from the disordered character of the contact loads, the developed theory and the experimental results show relatively good agreement.     

Convexity of internal energy of cubic crystal deformed to orthorhombic structure

A generalized set of strain variablesq _r ^N , has been defined to develop the expression for a generalized set of second order and third-order elastic moduliC _rs ^N andC _rst ^N for a cubic crystal deformed to orthorhombic structure. The HessainC _rs ^N δq_rδq_s andC _rst ^N δq_rδq_sδq_t (r=1, 2……6; summation convention) are calculated in the new variables and compared withG-strength andS-strength, for both positive and negative loading environment. The convexity of the internal energy relative to various choice of strain measure is examined considering up to third degree terms in the internal energy expression. The computational results forbcc iron is presented according to the new moduli. The stable ranges thus obtained for iron under hydrostatic compressive and tensile stresses is found to generate the classical stable range, green-stable range and stretch-stable range as the specific cases. However,bcc iron does not seem to follow any conventional stable ranges under hydrostatic compression, where the present generalized stable range is found satisfactory.