Related papers: Ab-initio study of structure and dynamics properti…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…
We report a detailed computational study by Brownian Dynamics simulations of the structure and dynamics of a liquid of patchy particles which develops an amorphous tetrahedral network upon decreasing temperature. The highly directional…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
Boson peak, the excess low energy excitations in the terahertz regime, is one of the most unique features of disordered systems and has been linked to many anomalous properties of glass materials. The nature and structural origin of the…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
By means of a mean-field method, we have studied the zero temperature structure and excitation spectrum of a three-dimensional soft-core bosonic system for a value of the interaction strength that favors a crystal structure made of atomic…
The vibrational properties of model amorphous materials are studied by combining complete analysis of the vibration modes, dynamical structure factor and energy diffusivity with exact diagonalization of the dynamical matrix and the Kernel…
In order to identify and quantitatively analyze the anharmonicity of phonons relevant to the anomalous thermal expansion in the Ih phase of ice, we performed neutron inelastic scattering measurements of the phonon spectrum as a function of…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
Glasses are amorphous solids, in the sense that they display elastic behaviour. In crystals, elasticity is associated with phonons, quantized sound-wave excitations. Phonon-like excitations exist also in glasses at very high frequencies…
The dynamics of a soft sphere model glass, studied by molecular dynamics, is investigated. The vibrational density of states divided by $\omega^2$ shows a pronounced boson peak. Its shape is in agreement with the universal form derived for…
We report a detailed ab initio investigation on the optical properties of ice under a wide high pressure range. The ice X phase (up to 380GPa), the theoretical proposed higher pressure phase ice XV (300GPa), as well as the ambient pressure…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasi-harmonic effective potential with three distinct principal frequencies that…
The high frequency dynamics of low- (LDA) and high-density amorphous-ice (HDA) and of cubic ice (I_c) has been measured by inelastic X-ray Scattering (IXS) in the 1-15 nm^{-1} momentum transfer (Q) range. Sharp phonon-like excitations are…