Related papers: Thermal Expansion in Dispersion-Bound Molecular Cr…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
The thermal properties of cold dense nuclear matter are investigated with chiral perturbation theory. The evolution curves for the baryon number density, baryon number susceptibility, pressure and the equation of state are obtained. The…
Thermally excited waves in a Plasma crystal were numerically simulated using a Box_Tree code. The code is a Barnes_Hut tree code proven effective in modeling systems composed of large numbers of particles. Interaction between individual…
We have investigated the temperature dependence of the crystal structure of quasi-one-dimensional monoclinic BaIrO$_3$ using X-ray diffraction. Diffraction patterns were measured across a temperature range from 13 K to 300 K, with 5-degree…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…
Lattice constant of Bi$_2$Se$_3$ and Sb$_2$Te$_3$ crystals is determined by X-ray powder diffraction measurement in a wide temperature range. Linear thermal expansion coefficients ($\alpha$) of the crystals are extracted, and considerable…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
Thermal fluctuations constantly and evenly excite all vibrational modes in an equilibrium crystal. As the temperature rises, these fluctuations promote the formation of defects and eventually melting. In active solids, the self-propulsion…
The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in…
The low-temperature thermal properties of dielectric crystals are governed by acoustic excitations with large wavelengths that are well described by plane waves. This is the Debye model, which rests on the assumption that the medium is an…
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 $[001]$,…
Previous experiments and numerical simulations have revealed that a limited number of two- and three-dimensional particle systems contract in volume upon heating isobarically. This anomalous phenomenon is known as negative thermal expansion…
The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
We study negative thermal expansion (NTE) in model lattices with multiple atoms per cell and first- and second-nearest neighbor interactions using the (anharmonic) Morse potential. By exploring the phase space of neighbor distances and…
Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…
It has been known for decades that thermal conductivity of insulating crystals becomes proportional to the inverse of temperature when the latter is comparable to or higher than the Debye temperature. This behavior has been understood as…