相关论文: Theoretical and Experimental Study of LiBH4-LiBr P…

Polycrystalline M-type hexagonal Strontium hexaferrite and its modified systems by Cobalt (Co) and Titanium (Ti) were successfully prepared by the solid state reaction method. The single phase formation of all the systems and well grain…

We reported the basal-plane thermal conductivity in exfoliated bilayer hexagonal boron nitride h-BN that was measured using suspended prepatterned microstructures. The h-BN sample suitable for thermal measurements was fabricated by…

The phase diagram at zero temperature of $^4$He adsorbed on an helium incommensurate triangular solid on top of a single graphene sheet has been obtained using the diffusion Monte Carlo method. We have found that, in accordance with…

Mixtures (1 - x) LiGdF4 + x LiLuF4 (0.50? \leq x \leq 0.75) were melted and submitted to one zone melting cycle under a reactive HF atmosphere, aiming the study of the crystal growth of LiGd1-xLuxF4 solid solutions. Phase identification and…

Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…

Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…

Synchrotron x-ray powder diffraction measurements have been performed on unpoled ceramic samples of (1-x)PbMg(1/3)Nb(2/3)O3-xPbTiO3 (PMN-xPT) with 30%<= x<= 39% as a function of temperature around the morphotropic phase boundary (MPB),…

We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…

We report a comprehensive experimental investigation of the phase diagram of ammonia hemihydrate (AHH) in the range of 2-30 GPa and 300-700 K, based on Raman spectroscopy and x-ray diffraction experiments and visual observations. Four solid…

$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…

Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium metal anodes. Here we studied a compound in the lithium superionic conductor (LISICON) family, i.e.…

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…

Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…

The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…

The chemical interaction between Mo and Ru layers in multilayer structures depending on the thickness ratio ($\Gamma$) was carried out using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) and X-ray reflectometry (XRR). The…

The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The…

In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…

We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…

Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a…

In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…