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In a modified ideal Bose gas model we derive an expression for the temperature dependence of the superfluid fraction in liquid $^4$He. This expression leads to a fit formula for the asymptotic temperature dependence that reproduces the data…
Among all fluids, water has always been of special concern for scientists from a broad variety of research fields due to its rich behavior. In particular, some questions remain unanswered nowadays concerning the temperature dependence of…
We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
The temperature dependence of the non-ergodicity factor of vitreous GeO$_2$, $f_{q}(T)$, as deduced from elastic and quasi-elastic neutron scattering experiments, is analyzed. The data are collected in a wide range of temperatures from the…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
We compute the zero-temperature dynamical structure factor of one-dimensional liquid $^4$He by means of state-of-the-art Quantum Monte Carlo and analytic continuation techniques. By increasing the density, the dynamical structure factor…
The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…
The viscosity of glass-forming liquids increases by many orders of magnitude if their temperature is lowered by a mere factor of 2-3 [1,2]. Recent studies suggest that this widespread phenomenon is accompanied by spatially heterogeneous…
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…
The structural, mechanical, electronic, optical and thermodynamic properties of the t-X$_{\mathrm{3}}$As$_{\mathrm{4}}$ (X $=$ Si, Ge and Sn) with tetragonal structure have been investigated by first principles calculations. Our calculated…
Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
We calculated a four-point correlation function G_4(k,r;t) and the corresponding structure factor S_4(k,q;t) for a model glass-forming binary mixture. These functions measure the spatial correlations of the relaxation of different…