Related papers: Thermal conductivity in modified oxide glasses is …
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of…
We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…
We use molecular dynamics simulations and the Voronoi tessellation to study the geometrical modifications as a function of temperature in a model silica glass. The standard deviation of the cell volumes, which is a measure of the local…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
We studied a set of float glass samples prepared with different fictive temperature by previous annealing around the glass transition temperature. We compared the results to previous measurements on a series of amorphous silica samples,…
We study the structural and dynamical characteristics of the sodium atoms inside and outside the ``diffusion channels'' in glassy Na$_2$O-4SiO$_2$ (NS4) using classical molecular dynamics. We show that on average neither energetic arguments…
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…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
We studied the anharmonic modal contributions to heat transfer at the interface of crystalline Si and amorphous SiO2 using the recently proposed interface conductance modal analysis (ICMA) method. Our results show that ~74% of the thermal…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
Differential scanning calorimetry (DSC) is one of the most versatile probes for silicate glasses, allowing determination of, e.g., transition temperatures (glass, crystallization, melting) and the temperature dependence of heat capacity.…
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses…
Management of heat during charging and discharging of Li-ion batteries is critical for their safety, reliability, and performance. Understanding the thermal conductivity of the materials comprising batteries is crucial for controlling the…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
When supercooled, liquids viscosity increases dramatically as the glass transition temperature is approached. While the physical origin of this behavior is still not understood, it is now well established that the addition of a few…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
The mechanical response of solids depends on temperature because the way atoms and molecules respond collectively to deformation is affected at various levels by thermal motion. This is a fundamental problem of solid state science and plays…
Super-cooled liquids are characterized by their fragility: the slowing down of the dynamics under cooling is more sudden and the jump of specific heat at the glass transition is generally larger in fragile liquids than in strong ones.…
Heat dissipation is a very critical problem for designing nano-functional devices, including MoS2/Graphene heterojunctions. In this paper we investigate thermal transport in MoS2/Graphene hybrid nanosheets under various heating conditions,…
We theoretically investigate thermal conductivity in silicon nanomeshes using Monte Carlo simulations of phonon transport. Silicon membranes of 100nm thickness with randomly located pores of 50nm diameter are considered. The effects of…