Theoretical investigation on the electronic structure,elastic properties,and intrinsic hardness of Si₂N₂O

According to the density functional theory we systematically study the electronic structure, the mechanical prop- erties and the intrinsic hardness of Si2N2O polymorphs using the first-principles method. The elastic constants of four Si2N2O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young’s mod- ulus, and shear modulus) are evaluated using the Voigt-Reuss-Hill approach. It is found that the tetragonal Si2N2O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si2N2O structures. We further estimate the Vickers hardnesses of the four Si2N2O crystal structures, suggesting all Si2N2O phases are not the superhard compounds. The results imply that the tetragonal Si2N2O is the hardest phase. The hardness of tetragonal Si2N2O is 31.52 GPa which is close to values of β-Si3N4 and γ-Si3N4.     

Thermodynamics and elastic properties of Ta from first-principles calculations

<正>Within the framework of the quasiharmonic approximation,the thermodynamics and elastic properties of Ta, including phonon density of states(DOS),equation of state,linear thermal expansion coefficient,entropy,enthalpy, heat capacity,elastic constants,bulk modulus,shear modulus,Young’s modulus,microhardness,and sound velocity, are studied using the first-principles projector-augmented wave method.The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and the Debye model.The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS.By comparing the experimental results with the calculation results from the first-principles and the Debye model,it is found that the thermodynamic properties of Ta are depicted well by the first-principles.The elastic properties of Ta from the first-principles are consistent with the available experimental data.     

First-principles investigation of the effects of strain on elastic thermal,and optical properties of CuGaTe_2

Based on the density functional theory, the influences of strain on structural, elastic, thermal and optical properties of CuGaTe_2 are discussed in detail. It is found that the tensile strain on CuGaTe_2 is beneficial to the decrease of lattice thermal conductivity by reducing the mean sound velocity and Debye temperature. Moreover, all strained and unstrained CuGaTe_2 exhibit rather similar optical characters. But the tensile strain improves the ability to absorb sunlight in the visible range.These research findings can give hints for designing thermoelectric and photovoltaic devices.     

Elastic,vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2 and Ca_(10)(PO_4)_6F_2 from first principles

The electronic, elastic, vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2(Sr-FAP) and Ca_(10)(PO_4)_6F_2(CaFAP) are systematically investigated by the first-principles calculations. The calculated electronic band structure indicates that the Sr-FAP and Ca-FAP are insulator materials with the indirect band gap of 5.273 eV and 5.592 eV, respectively. The elastic constants are obtained by the "stress–strain" method, and elastic modulus are further evaluated and discussed. The vibrational properties, including the phonon dispersion curves, the phonon density of states, the Born effective charge, and associated longitudinal optical and transverse optical(LO–TO) splitting of optical modes, as well as the phonon frequencies at zone-center are obtained within the linear-response approach. Substitution of Ca by Sr causes phonon frequencies to shift to lower values as expected due to the mass effect. Additionally, some phonon-related thermodynamic properties, such as Helmholtz free energy F, internal energy E, entropy S, and specific heat C_V of Sr-FAP and Ca-FAP are predicted with the harmonic approximation. The present calculated results of two apatites are consistent with the reported experimental and theoretical results.     

Investigations of thickness-shear mode elastic constant and damping of shunted piezoelectric materials with a coupling resonator

Shear-mode piezoelectric materials have been widely used to shunt the damping of vibrations where utilizing surface or interface shear stresses. The thick-shear mode(TSM) elastic constant and the mechanical loss factor can change correspondingly when piezoelectric materials are shunted to different electrical circuits. This phenomenon makes it possible to control the performance of a shear-mode piezoelectric damping system through designing the shunt circuit. However, due to the difficulties in directly measuring the TSM elastic constant and the mechanical loss factor of piezoelectric materials, the relationships between those parameters and the shunt circuits have rarely been investigated. In this paper, a coupling TSM electro–mechanical resonant system is proposed to indirectly measure the variations of the TSM elastic constant and the mechanical loss factor of piezoelectric materials. The main idea is to transform the variations of the TSM elastic constant and the mechanical loss factor into the changes of the easily observed resonant frequency and electrical quality factor of the coupling electro–mechanical resonator. Based on this model, the formular relationships are set up theoretically with Mason equivalent circuit method and they are validated with finite element(FE) analyses. Finally, a prototype of the coupling electro–mechanical resonator is fabricated with two shear-mode PZT5 A plates to investigate the TSM elastic constants and the mechanical loss factors of different circuit-shunted cases of the piezoelectric plate. Both the resonant frequency shifts and the bandwidth changes observed in experiments are in good consistence with the theoretical and FE analyses under the same shunt conditions. The proposed coupling resonator and the obtained relationships are validated with but not limited to PZT5 A.     

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.     

颗粒-颗粒接触力的热力学模型

以颗粒二体接触力模型为基础和出发点的软球离散元模拟是当前颗粒物理和力学领域广泛应用的研究手段.但文献上经常使用的、包括著名的Hertz-Mindlin和Luding在内的力模型并没有完全明确弹性势能或耗散热的计算方法,故从热力学层面看它们还需要完善.考虑到机械能的耗散行为是这类材料的重要物理内容,本文借鉴近年来提出的颗粒固体流体动力学(GSH)思路,提出一种具有明确势能和热功率的接触力建模方法.该理论除明确给出了机械能和热能的计算公式外,还能具体描述能量守恒、热力学平衡态和熵增加等基本原理,解决了传统接触力模型在这些方面的欠缺问题.初步计算显示本文模型的恢复系数可以随碰撞速率的增加而减弱,这比现有的其他模型更符合实验观测.虽然为简单起见这些公式仅局限于二维和忽略颗粒转动运动情况,文中讨论了如何推广到三维含转动情形,以及所涉及的滚动和扭转接触力的热力学处理问题.鉴于是否在Onsager非平衡热力学基础上建模是本文给出的接触力公式有别于当前其他模型的关键所在,文中强调了这里的主要建模对象应该是热力学特征函数和Onsager迁移系数,而接触力是它们的推导结果.这是一个与目前直接针对接触力进行建模的不同思路.文中对颗粒物质特有的、反映样品几何变形与弹应变之间联络的一个非对角迁移系数做了详细介绍,并且认为它与打滑等复杂力学现象关系密切,无论宏观GSH尺度上,还是细观接触力尺度上都不可忽略.     

On dynamics of elastic rod based on exact Cosserat model

The analysis of kinematics and dynamics of an elastic rod with circular cross section is studied on the basis of exact Cosserat model under consideration of the tension and shear deformation of the rod. The dynamical equations of a rod with arbitrary initial shape are established in general form. The dynamics of a straight rod under axial tension and torsion is discussed as an example. In discussion of static stability in the space domain the Greenhill criteria of stability and the Euler load are corrected by the influence of tension and shear strain. In analysis of dynamical stability in the time domain it is shown that the Lyapunov and Euler stability conditions of the rod in space domain are the necessary conditions of Lyapunov's stability in the time domain. The longitudinal, torsional and lateral vibrations of a straight rod based on exact model are discussed, and an exact formula of free frequency of lateral vibration is obtained. The free frequency formulas of various simplified models, such as the Rayleigh beam, the Kirchhoff rod, and the Timoshenko beam, can be seen as special cases of the exact formula under different conditions of simplification.     

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 C₁₁, C₁₂, C₄₄, 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.     

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.