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Related papers: Phonons and Lithium diffusion in LiAlO$_2$

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Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…

Materials Science · Physics 2017-11-21 R. Mittal , M. K. Gupta , S. L. Chaplot

Uranium dioxide (UO$_2$), one of the most important nuclear fuels, can accumulate excess oxygen atoms as interstitial defects, which significantly impacts thermal properties. In this study, thermal conductivities and inelastic neutron…

Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under…

Materials Science · Physics 2011-09-27 Yongqing Cai , Chun Zhang , Yuan Ping Feng

LiNiO2 is a promising cathode material for Li-ion battery but its atomic and electronic structure is under debate. Indeed, two sets of Ni-O distances are identified from local structural probes that are related with either Jahn-Teller…

Lattice dynamics and high pressure phase transitions in AWO4 (A = Ba, Sr, Ca and Pb) have been investigated using inelastic neutron scattering experiments, ab-initio density functional theory calculations and extensive molecular dynamics…

Materials Science · Physics 2015-06-22 Prabhatasree Goel , M. K. Gupta , R. Mittal , S. Rols , S. N. Achary , A. K. Tyagi , S. L. Chaplot

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…

Materials Science · Physics 2023-11-22 Ting Liang , Penghua Ying , Ke Xu , Zhenqiang Ye , Chao Ling , Zheyong Fan , Jianbin Xu

Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…

Materials Science · Physics 2007-05-23 N. Choudhury , S. L. Chaplot

Amorphous solids manifest puzzling effects of mysterious degrees of freedom that give rise to a heat capacity and phonon scattering in great excess over what would be expected for a solid that has a unique vibrational ground state. Of…

Disordered Systems and Neural Networks · Physics 2018-10-11 Vassiliy Lubchenko

In ionic Raman scattering, infrared-active phonons mediate a scattering process that results in the creation or destruction of a Raman-active phonon. This mechanism relies on nonlinear interactions between phonons and has in recent years…

New inelastic X-ray scattering experiments have been performed in liquid lithium at two different temperatures: T=475 K (slightly above the melting point) and 600 K. Taking advantage of the absence of any kinematical restriction and…

Disordered Systems and Neural Networks · Physics 2009-10-31 T. Scopigno , U. Balucani , G. Ruocco , F. Sette

The dynamic structure factor, S(Q,E), of liquid lithium (T=475 K) has been determined by inelastic x-ray scattering (IXS) in the momentum transfer region (Q = 1.4-110 nm-1). These data allow to observe how, in a simple liquid, a phonon-like…

Disordered Systems and Neural Networks · Physics 2009-10-31 T. Scopigno , U. Balucani , A. Cunsolo , C. Masciovecchio , G. Ruocco , F. Sette , R. Verbeni

The phonon-assisted sticking rate of slow moving atoms impinging on an elastic membrane at nonzero temperature is studied analytically using a model with linear atom-phonon interactions, valid in the weak coupling regime. A perturbative…

Mesoscale and Nanoscale Physics · Physics 2017-12-06 Dennis P. Clougherty

We have measured the heat conduction between 0.05 K and 1.0 K of high purity silicon wafers carrying on their polished faces a variety of thin dielectric films and polycrystalline thin metallic films. Using a Monte Carlo simulation to…

Materials Science · Physics 2009-10-31 P. D. Vu , Xiao Liu , R. O. Pohl

Using an {\it ab initio} approach, we report a phonon soft mode in the tetragonal structure described by the space group $I4_{1}22$ of the $1$ K $5d$ superconductor Cd$_2$Re$_2$O$_7$. It induces an orthorhombic distortion to a crystal…

The effect of the curvature of bilayer graphene on the interlayer diffusion of Li atoms is investigated using molecular dynamics simulations. A spectacular enhancement of the diffusion constant parallel to the folding axis is found. The…

Materials Science · Physics 2020-08-12 Ruslan Yamaletdinov , Yuriy Pershin

In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…

Materials Science · Physics 2014-05-30 Luis G. V. Gonçalves , José P. Rino

We report an experimental and theoretical investigation of the lattice dynamics and thermal properties of the actinide dioxide NpO$_2$. The energy-wavevector dispersion relation for normal modes of vibration propagating along the $[001]$,…

We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…

Computational Physics · Physics 2016-10-31 Sebastian Schwalbe , Thomas Gruber , Kai Trepte , Franziska Biedermann , Florian Mertens , Jens Kortus

Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…

Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…

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