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

We have carried out extensive equilibrium molecular dynamics (MD) simulations to investigate the Liquid-Vapor coexistence in partially miscible binary and ternary mixtures of Lennard-Jones (LJ) fluids. We have studied in detail the time…

Single-phase samples of Yb4LiGe4 and Yb5Ge4 were synthesized using high frequency (HF) heat treatment. Yb4LiGe4 crystallizes in orthorhombic space group Pnma with the Gd5Si4 type of crystal structure and lattice parameters a = 7.0571(1)…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…

Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…

The high pressure phases of HBr are explored with an ab initio crystal structure search. By taking into account the contribution of zero-point energy (ZPE), we find that the P4/nmm phase of HBr is thermodynamically stable in the pressure…

We report here the structure and dielectric studies on a new lead free (1-x)BaTiO3-xBi(Mg1/2Zr1/2)O3 solid solution to explore the morphotropic phase boundary. The powder x-ray diffraction studies on (1-x)BaTiO3-xBi(Mg1/2Zr1/2)O3 solid…

Hexammine magnesium borohydride, Mg(NH$_3$)$_6$(BH$_4$)$_2$, consists of adducted NH$_3$ molecules locked in a matrix of Mg cations and borohydride anions. It is a candidate material for hydrogen storage, with 16.8wt\% hydrogen stored in…

We study a sub monolayer He-4 adsorbed on fluorographene (GF) and on hexagonal boron nitride (hBN) at low coverage. The adsorption potentials have been computed ab-initio with a suitable density functional theory including dispersion…

Temperature behavior of the Bi+ center emission, excitation bands and luminescence decay law in KAlCl4 crystal are investigated. Abrupt changes of the monocation optical properties are observed at phase transitions of the host. The observed…

Conjugate heat transfer is a challenging fluid-structure coupling problem that can significantly influence flame stabilization and thermoacoustic instabilities. To properly capture combustion phenomena that involve conjugate heat transfer,…

This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…

A theoretical investigation of the effects of elastic coherency on the thermodynamics, kinetics, and morphology of intercalation in single LiFePO4 nanoparticles yields new insights into this important battery material. Anisotropic elastic…

We extend our analysis of a IIB supergravity solution dual to a spatially anisotropic finite-temperature N=4 super Yang-Mills plasma. The solution is static, possesses an anisotropic horizon, and is completely regular. The full geometry can…

The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…

A relativistic mean-field model of nuclear matter with arbitrary proton fraction is studied at finite temperature. An analysis is performed of the liquid-gas phase transition in a system with two conserved charges (baryon number and…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…

We discuss the interplay between a slow continuous drift of temperature, which induces continuous phase separation, and the non-linear diffusion term in the $\phi^4$-model for phase separation of a binary mixture. This leads to a bound for…

Addressing the nature of interaction at the LiBH4-carbon interface is the key to unveiling mechanism for the carbon-facilitated desorption of lithium borohydride (LiBH4). Density functional theory calculations, taking into account the long…