相关论文: Quantum molecular dynamics simulations of lithium …
We present an atomistic-continuum model to simulate ultrashort laser-induced melting processes in semiconductor solids on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with a…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
Classical molecular dynamics simulations are performed on LiF in the framework of the polarizable ion model. The overlap-repulsion and polarization terms of the interaction potential are derived on a purely non empirical, first-principles…
MD simulations of the non-equilibrium melting of aluminum are performed both with and without accounting of the electronic subsystem. A continuum model of melting is purposed basing on the obtained MD results, in which the current phase…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Melting is an everyday phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultrafast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the…
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…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
An ongoing problem in the study of a classical many-body system is the characterization of its equilibrium behaviour by theory or numerical simulation. For purely repulsive particles, locating the melting line in the pressure-temperature…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
The melting curve of Ni up to 100 GPa has been calculated using first principles methods based on density functional theory (DFT). We used two complementary approaches: i) coexistence simulations with a reference system and then free energy…
We introduce a numerical workflow to model and simulate transient close-contact melting processes based on the space-time finite element method. That is, we aim at computing the velocity at which a forced heat source melts through a…
The insulator to metal transition in solid hydrogen was predicted over 70 years ago but the demonstration of this transition remains a scientific challenge. In this regard, a peak in the temperature vs. pressure melting line of hydrogen may…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…
The nuclear liquid-gas phase transition of the system in ideal thermal equilibrium is studied with antisymmetrized molecular dynamics. The time evolution of a many-nucleon system confined in a container is solved for a long time to get a…
Quantum mechanical calculations are performed of the emission and absorption profiles of the lithium 2s-2p resonance line under the influence of a helium perturbing gas. We use carefully constructed potential energy surfaces and transition…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa have been determined. The numerical analysis by using the Eliashberg equations in the mixed representation has been conducted. It has been…
This work presents the numerical simulation of the melting process of a particle injected in a plasma jet. The plasma process is nowadays applied to produce thin coatings on metal mechanical components with the aim of improving the surface…
Due to its extremely short timescale, the non-equilibrium melting of metals is exceptionally difficult to probe experimentally. The knowledge of melting mechanisms is thus based mainly on the results of theoretical predictions. This work…
A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…