Related papers: Melting Si: beyond density functional theory
The thermo-mechanical properties of silicon make it of significant interest as a possible material for mirror substrates and suspension elements for future long-baseline gravitational wave detectors. The mechanical dissipation in 92um thick…
Motivated by the recent experimental data [Phys. Rev. B 79, 100502 (2009)] indicating the existence of a pure stripe charge order over unprecedently wide temperature range in La_{1.8-x}Eu_{0.2}Sr_xCuO_4, we investigate the…
We report measurements of the resistance of silicon MOSFETs as a function of temperature in high parallel magnetic fields where the 2D system of electrons has been shown to be fully spin-polarized. A magnetic field suppresses the metallic…
Temperature rise ($\Delta T$) associated with shear-banding of metallic glasses is of great importance for their performance. However, experimental measurement of $\Delta T$ is difficult due to temporal and spatial localization of shear…
The temperature dependence of the x-ray scattering in the region below the first sharp diffraction peak was measured for silica glasses with low and high OH content (GE-124 and Corning 7980). Data were obtained upon scanning the temperature…
Previous research has indicated the possible existence of a liquid-liquid critical point (LLCP) in models of silica at high pressure. To clarify this interesting question we run extended molecular dynamics simulations of two different…
We report on the development of a sub-kelvin, single-crystal silicon Fabry-Perot cavity. Operating such a cavity below 1~K should reduce the thermal noise limit of the cavity, and by this way address the current limitations of ultrastable…
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…
We report on the melting dynamics of ice suspended in fresh water and subject to natural convective flows. Using direct numerical simulations we investigate the melt rate of ellipsoidal objects for $2.32\times 10^4 \leq \text{Ra} \leq…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
We use molecular dynamics computer simulations to calculate the frequency dependence of the specific heat of a SiO_2 melt. The ions interact with the BKS potential and the simulations are done in the NVE ensemble. We find that the frequency…
Diamond is a promising candidate for enhancing the negative-ion surface production in the ion sources for neutral injection in fusion reactors; hence evaluation of its reactivity towards hydrogen plasma is of high importance. High quality…
Based on detailed 2D numerical radiation hydrodynamics (RHD) calculations of time-dependent compressible convection, we have studied the dynamics and thermal structure of the convective surface layers of solar-type stars. The RHD models…
Comparison of appropriate theoretical derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
The objective of this study is to explore conditions that facilitate a significant reduction in substrate temperature during diamond growth. The typical temperature for this process is around 1200K; we aim to reduce it to a much lower…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
Effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy is investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. It has been observed experimentally that melting…