We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to systematically investigate elastic properties of 18 stable, meta-stable and hypothetical hexagonal (AlB2-like) metal diborides MB2, where M = Na, Be, Mg, Ca, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Ag and Au. For monocrystalline MB2 the optimized lattice parameters, independent elastic constants (Cij), bulk modules (B), shear modules (G) are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time numerical estimates of a set of elastic parameters of the polycrystalline MB2 ceramics (in the framework of the Voigt-Reuss-Hill approximation), namely bulk and shear modules, compressibility, Young's modules, Poisson's ratio, Lame's coefficients are performed.
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new two-dimensional (2D) transition metal diboride MoB2 monolayer (ML) and study its intrinsic mechanical, thermal, electronic, and transport properties. The MoB2 ML has isotropic mechanic properties along the zigzag and armchair directions with a large Young's stiffness, and has an ultralow room-temperature thermal conductivity. The Mo atoms dominate the metallic nat…
Ultra-high temperature ceramics (UHTCs) are interesting materials for a large variety of applications under extreme conditions. This paper reports on the production and extensive characterization of highly dense, pure zirconium and tantalum diborides, with particular interest to their potential utilization in the thermal solar energy field. Monolithic bulk samples are produced by Spark Plasma Sintering starting from elemental reactants or using metal diboride powders previously synthesized by Self-propagating High-temperature Synthesis (SHS). Microstructural and optical properties of products …
Titanium diboride (TiB2) is a low-density refractory material belonging to the family of ultra-high temperature ceramics (UHTCs). This paper reports on the production and microstructural and optical characterization of nearly fully dense TiB2, with particular interest to its potential utilization as novel thermal solar absorber. Monolithic bulk samples are produced starting from elemental reactants by a two-step method consisting of the Self-propagating High-temperature Synthesis (SHS) followed by the Spark Plasma Sintering (SPS) of the resulting powders. The surface of obtained samples has-be…
We present an experimental study for polycrystalline samples of the diluted magnetic semiconductor Mn(x)Ga(1-x)N (x<0.04) in order to address some of the existing controversial issues. Different techniques were used to characterize the electronic, magnetic, and structural properties of the samples, and inelastic neutron scattering was employed to determine the magnetic excitations associated with Mn monomers and dimers. Our main conclusions are as follows: (i) The valence of the Mn ions is 2+. (ii) The Mn(2+) ions experience a substantial single-ion axial anisotropy with parameter D=0.027(3) m…
Exploring the Electrical Transport Properties and Insulator-Metal Transition in Polycrystalline Pr$_2$MgZrO$_6$: Insights from Conductivity and Impedance Spectroscopy
Resonance ultrasound spectroscopy (RUS) is a non-destructive technique for evaluating elastic and an-elastic material properties. The frequencies of free vibrations for a carefully crafted sample are measured, and material properties can be extracted from this. In one popular application, the determination of monocrystal elasticity, the results are not always reliable. In some cases, the resonant frequencies are insensitive to changes in certain elastic constants or their linear combinations. Previous work has been done to characterize these sensitivity issues in materials with isotropic and c…
Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA-PBESOL). The calculated lattice constants and internal parameters are in a good agreement with the experimental results reported in literature. In this paper, we present an investigation of the relative changes of the structural parameters and elastic constants as function of hydrostatic pressure. Isotropic elastic …
A multiphase-field model for simulating the hydrogen-induced multi-spot corrosion on the surface of polycrystalline metals: Application to uranium metal
Physical and Dielectric Properties of Polycrystalline LaV$_{0.5}$Nb$_{0.5}$O$_4$
Delhi Technological University（德里理工大学）；Atma Ram Sanatan Dharma College, University of Delhi（德里大学阿特玛·拉姆·萨纳坦·达尔玛学院）；Indian Institute of Technology Delhi（德里印度理工学院）；Inter-University Accelerator Center（校际加速器中心）；Hindu College, University of Delhi（德里大学印度教学院）
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of calculations, at first we select the most appropriate DFT approaches according to their performance in reproducing the low-temperature crystalline structure and the electronic density of states observed for the bulk LaNiO$_{3}$. Then, we continue with the single-crystal elastic constants and mechanical stability for the most common rhombohedral as well as hig…
Polycrystalline samples of Er$_{1-x}$Ho$_x$NiSb ($x$ = 0, 0.2, 0.3, 0.5, 0.7, 0.8, 1) were characterized by means of x-ray powder diffraction (XRD), scanning electron microscopy (SEM), and optical metallography. The results proved the formation of half-Heusler alloys in the entire composition range. Their electrical transport properties (resistivity, thermoelectric power) were studied in the temperature interval 350-1000 K. The measured electrical resistivity spanned between 5 and 25 $μΩ$m. The maximum thermopower of 50-65 $μ$V/K was observed at temperatures 500-650 K. Replacing Ho for Er resu…
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have relied on h-BN exfoliated from bulk crystals; however, for scalable applications the material must be synthesized by methods such as chemical vapor deposition (CVD). Here, we demonstrate single- and few-layer h-BN synthesized by CVD on single crystal platinum and on carbon nanotube (CNT) substrates, also comparing these films with h-BN deposited on the more com…
First-order Raman spectra of double perovskites AB$'{1/2}B$''{1/2}O3
对钙钛矿族化合物CaAl $_{1/2}$ Nb $_{1/2}$ O $_3$（CAN）进行了拉曼强度的第一性原理计算。该化合物的特征在于Al和Nb的1：1（NaCl型）有序叠加在$b^-b^-c+$八面体倾斜上。CAN的拉曼张量使用第一原理计算包ABINIT（URL \underline {http：//www.example.com}）计算。www.abinit.org对非倾斜立方（$Fm\bar{3}m$）和倾斜单斜（$P2_1/n$）CAN结构进行的计算表明，最强的拉曼谱线与Al和Nb的有序化有关。计算的光谱与在粉末上测量的实验数据定性地一致（CAN仅以多晶形式可用）。利用光散射的唯象理论研究了在相变附近的阳离子无序对拉曼强度的影响。我们建议，对于某些模式，相应的拉曼强度主要取决于平均长程有序，而对于其他模式，强度是由序参数的波动。
In this paper, we performed a detailed theoretical study of structural, elastic and electronic properties of two germanides LuAuGe and ScAuGe by means of first-principles calculations using the pseudopotential plane-wave method within the generalized gradient approximation. The crystal lattice parameters and the internal coordinates are in good agreement with the existing experimental and theoretical reports, which proves the reliability of the applied theoretical method. The hydrostatic pressure effect on the structural parameters is shown. The monocrystalline elastic constants were calculate…
