萤石结构TiO2热力学性质的第一性原理计算

利用第一性原理平面波赝势密度泛函理论研究TiO₂的结构,其零温零压下的晶格常数和常温下的体弹模量及其对压强的一阶导数的计算结果与实验值和其他理论计算结果相符.通过准谐德拜模型,获得了相对晶格常数、相对体积、体弹模量、热膨胀系数、热容与温度和压强的关系.     

高压下TiC的弹性、电子结构及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 并结合准谐徳拜模型研究了NaCl结构的TiC在高压下的弹性性质、电子结构和热力学性质. 计算所得零温零压下的晶格常数、体弹模量及弹性常数与实验值符合得很好. 零温下弹性常数和弹性模量随压强增大而增大. 通过态密度和电荷密度的分析, Ti-C键随压强增大而增强. 运用准谐德拜模型, 成功计算了TiC在高温高压下的体弹模量、熵、热膨胀系数、徳拜温度、 Grüneisen参数和比热容. 结果表明压强对体弹模量、热膨胀系数和徳拜温度的影响大于温度对其的影响. 热容随着压强升高而减小, 在高温高压下, 热容接近Dulong-Petit极限.     

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.     

LiH的热力学性质及分子内部运动对体系热力学性质的影响

利用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了LiH在零温零压下的晶格常数、体弹模量,计算结果与实验值和其他理论计算值符合得较好.通过准谐德拜模型计算了LiH在压强为0-80GPa、温度为0-2000K范围内,体积膨胀率、热涨系数、德拜温度及定容热容随压强和温度的变化关系.最后,以代数方法（AM）和势能变分法(PVM)为基础,运用统计热力学理论计算了LiH分子内部运动对体系热力学性质的影响.     

高压下AuCu3热动力学性质的第一性原理研究

利用平面波赝势密度泛函理论研究了AuCu3的结构性质,得到了晶格常数a、体弹模量B0、体弹模量对压强的一阶导数B'0,计算结果与实验值相吻合.通过准谐德拜模型成功地获得了高温高压下Au-Cu3的状态方程、热膨胀系数、热容及德拜温度.     

金红石结构TiO2结构和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理计算方法以及准谐德拜模型研究了金红石TiO₂的结构和热力学性质.常温常压下所计算的晶格常数、体弹模量及其对压强的一阶导数与实验值和其他理论计算结果相符的较好.另外,我们还计算了体弹模量、热膨胀系数、热容与温度和压强的关系.     

高压下AuCu3热动力学性质的第一性原理研究

利用平面波赝势密度泛函理论研究了AuCu3的结构性质,得到了晶格常数a、体弹模量 、体弹模量对压强的一阶导数 ,计算结果与实验值相吻合。通过准谐德拜模型成功地获得了高温高压下AuCu3的状态方程、热膨胀系数、热容及德拜温度。     

金红石结构TiO2结构和热力学性质的第一性原理研究

利用基于密度泛函理论的第一性原理计算方法以及准谐德拜模型研究了金红石TiO2的结构和热力学性质。常温常压下所计算的晶格常数、体弹模量及其对压强的一阶导数与实验值和其他理论计算结果相符的较好。另外,我们还计算了体弹模量、热膨胀系数、热容与温度和压强的关系。     

铜钨合金高温高压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方法,研究了三种不同比例铜钨合金(Cu3W,Cu W,Cu W3)的基态及高温、高压下的电子结构、弹性性质和热力学性质.弹性常数计算结果表明Cu3W为结构不稳定相,Cu W和Cu W3为结构稳定相,与声子色散曲线得到的结论一致.通过对态密度的分析,发现随压强的增大,金属键键能增大,并且态密度有向深能级移动的趋势.通过准简谐德拜模型和准简谐近似模型分别计算、分析和对比了三种铜钨合金在不同温度和压强下的体弹模量、热膨胀系数、德拜温度和比热容.     

氢化铒高温高压下的弹性及热力学性质

利用第一性原理平面波赝势密度泛函理论, 并结合准谐德拜模型, 计算了立方萤石结构ErH2在不同温度和压强下的体积、热膨胀系数、体弹模量和等体热容等弹性性质及热力学性质。在温度高于1 100 K的条件下,计算出的等体热容趋近于Dulong-Petit极限。得到了绝对零度、零压强下ErH2的该结构的晶格常数为0.523 2 nm,与实验值0.523 0 nm非常接近。由不同的原胞体积得出了该体系的单点能与原胞体积的关系的数据;从计算出的高压下的弹性常数,根据立方晶系的力学稳定性条件,推断出立方萤石结构ErH2的相变压力约为20 GPa。     

First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4

The lattice constants and elastic constants of the kesterite-type Cu₂ZnSnS₄ have been calculated using density-functional theory (DFT). The calculated lattice constants are in good agreement with the experimental data. The calculated elastic constants indicate that the bonding strength along the [1 0 0] and [0 1 0] directions is as strong as the one along the [0 0 1] direction. The high B/G ratio shows that the kesterite-type Cu₂ZnSnS₄ compound has ductile behavior. Finally, using the Debye model, the volume, bulk modulus and heat capacity as a function of temperature for the kesterite-type CZTS have been estimated at different pressures. The Debye temperature and Gruneisen parameter are 157 K and 2.28 at 300 K temperature, respectively. The present results can give some information for the design of the kesterite-type CZTS compounds, and these can also be used to stimulate future experimental and theoretical work.     

Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

First-principles calculations of structural and thermodynamic properties of Y 3Al5O12

The pseudo-potential plane-wave method using the generalized gradient approximation (GGA) within the framework of the density functional theory is applied to study the structural and thermodynamic properties of Y ₃Al₅O₁₂. The lattice constants and bulk modulus are calculated. They keep in good agreement with other theoretical data and experimental results. The quasi-harmonic Debye model, in which the phononic effects are considered, is applied to the study of the thermodynamic properties. The temperature effect on the structural parameters, bulk modulus, thermal expansion coefficient, specific heats and Debye temperatures in the whole range from 0 to 20 GPa and temperature range from 0 to 1500 K.     

Temperature induced band gap shrinkage in Cu2GeSe3: Role of electron-phonon interaction

The ternary semiconducting compound Cu₂GeSe₃ has been investigated for optical properties with photoacoustic spectroscopy. Optical absorption spectra of Cu₂GeSe₃ is obtained in the range of 0.76-0.81 eV photon-energy at temperatures between 80 and 300 K. The thermal variation of band gap energy has been examined from the optical absorption spectra at different temperatures. The temperature induced band gap shrinkage has been explained on the basis of electron-phonon interaction. Varshni's empirical relation in conjunction with Vina and Passler model is taken into consideration for data fitting. The Debye temperature was calculated approximately as 240 K. The acoustic phonons with a characteristic temperature as 160 K corresponding to effective mean frequency have been attributed to the thermal variation of the energy gap.     

First-principles calculation of elastic and thermodynamic properties of Ni2MnGa Heusler alloy

The equilibrium lattice parameter, heat capacity, thermal expansion coefficient and bulk modulus of Ni 2 MnGa Heusler alloy are successfully obtained using the first-principles plane-wave pseudopotential (PW-PP) method as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus B and temperature T up to 800 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonically with increasing pressure and decreases with increasing temperature. The pressure dependence of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperature of Ni 2 MnGa is determined from the non-equilibrium Gibbs function. Our calculated results are in excellent agreement with the experimental data.     

Effect of calcination temperature on the structure and hydroxylation activity of Ni0.5Cu0.5Fe2O4 nanoparticles

Nanocrystalline Ni_0.5Cu_0.5Fe₂O₄ was synthesized by sol-gel method with varying calcination temperature over the range of 500-1000. The powders obtained were characterized by X-ray diffraction (XRD), Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and X-ray photoelectron spectroscopy (XPS). In addition, thermal analysis (TG-DTG-DTA) of the precursor was carried out. The study reveals the simultaneous decomposition and ferritization process at rather low temperature (280-350). For the crystalline structure investigated, single cubic spinel is gained when the precursor was decomposed at 800-1000, whereas separated crystal CuO formed when calcination temperature is below 800. The increase of calcination temperature favors the appearance of Fe_B³⁺, Cu_A²⁺ and O on the spinel surface. The hydroxylation activity is relative to the amount of Cu_B²⁺ species on the spinel surface. The lattice oxygen species on the spinel surface are favorable for the deep oxidation of phenol.     

退火诱导亚稳态Fe80Cu20合金固溶体的结构相变

利用扩展x射线吸收精细结构和x射线衍射研究了机械合金化制备的体心立方(bcc)的亚稳态Fe₈₀Cu₂₀合金固溶体的结构随退火温度的变化特点.结果表明，在300—873 K温度范围内，随着退火温度的升高，bcc结构物相的晶格常数近于线性降低，这主要是由于Cu原子从bcc结构Fe₈₀Cu₂₀合金固溶体中逐渐偏析出来，生成面心立方(fcc)结构的Cu物相所致.经603K退火后，Cu原子的平均键长R_Cu—Cu增加了0.003 nm左右，大约有50%的Cu原子从bcc结构的Fe₈₀Cu₂₀合金固溶体中偏析出来.在773 K退火后，bcc结构Fe_８０Cu₂₀合金固溶体近于完全相分离，生成了bcc结构的α-Fe与fcc结构的Cu物相. 关键词： 扩展x射线吸收精细结构 x射线衍射 ８０Cu₂₀合金')" href="#">Fe_８０Cu₂₀合金 机械合金化     

Commensurability oscillations in NdBa2Cu3Oy single crystals

Commensurability between inter-vortex distance and crystal lattice constant is investigated by angular dependent magnetization in very pure twinned and twin-free NdBa₂ Cu₃ O_y single crystals. With increasing temperature the incommensurate states split up and become finally commensurate with half the vortex distance. These new commensurate states are related to a substructure of the intrinsic pinning potential within the unit cell and discussed with respect to temperature, field, anisotropy, and twin structure.     

First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure

This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi 5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi 5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.     

Structural,elastic and thermodynamic properties of tetragonal and orthorhombic polymorphs of Sr2GeN2: an ab initio investigation

The structural, elastic and thermodynamic properties of the α (tetragonal) and β (orthorhombic) polymorphs of the Sr₂GeN₂ compound have been examined in detail using ab initio density functional theory pseudopotential plane-wave calculations. Apart the structural properties at the ambient conditions, all present reported results are predicted for the first time. The calculated equilibrium lattice parameters and inter-atomic bond-lengths of the considered polymorphs are in good agreement with the available experimental data. It is found that α-Sr₂GeN₂ is energetically more stable than β-Sr₂GeN₂. The two examined polymorphs are very similar in their crystal structures and have almost identical local environments. The single-crystal and polycrystalline elastic parameters and related properties – including elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, anisotropy indexes, Pugh’s criterion, elastic wave velocities and Debye temperature – have been predicted. Temperature and pressure dependence of some macroscopic properties – including the unit-cell volume, bulk modulus, volume thermal expansion coefficient, heat capacity and Debye temperature – have been evaluated using ab initio calculations combined with the quasi-harmonic Debye model.