相关论文: Melting Si: beyond density functional theory
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
A recent proposal of accelerator based fusion reactor considers a scheme where an ion beam from the accelerator hits the target plasma on the resonance of the fusion reaction so that the reactivity ($\sigma v$) can be an order of magnitude…
Great efforts have been made to the investigation of defects in silicon carbide for their attractive optical and spin properties. However, most of the researches are implemented at low and room temperature. Little is known about the spin…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
We report measurements of the zero-field resistivity in dilute 2D electron system in silicon at temperatures down to 35 mK. This extends the previously explored range of temperatures by almost an order of magnitude. On the metallic side,…
Melting of orthorhombic boron silicide B6Si has been studied at pressures up to 8 GPa using in situ electrical resistivity measurements and quenching. It has been found that in the 2.6-7.7 GPa range B6Si melts congruently, and the melting…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
The critical temperature ($T_{C}$) and the energy gap ($2\Delta(T)$) for the superconductor SiH$_4$(H$_2$)$_2$ at 250 GPa have been calculated. The wide range of the Coulomb pseudopotential's values has been considered:…
We estimate a statistical model to predict the superconducting critical temperature based on the features extracted from the superconductor's chemical formula. The statistical model gives reasonable out-of-sample predictions: $\pm 9.5$ K…
We investigate the specific heat, $c$, near an Ising nematic quantum critical point (QCP), using sign problem-free quantum Monte Carlo simulations. Cooling towards the QCP, we find a broad regime of temperature where $c/T$ is close to the…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and…
Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be spontaneously broken at finite temperatures in 2D. Large MA thus…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We report kelvin to millikelvin-temperature measurements of dissipation and frequency shift in megahertz-range resonators fabricated from ultra-nanocrystalline diamond. Frequency shift $\delta f/f_0$ and dissipation $Q^{-1}$ demonstrate…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…
The linear sigma model with quarks at very low temperatures provides an effective description for the thermodynamics of the strong interaction in cold and dense matter, being especially useful at densities found in compact stars and…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…