Related papers: Incomplete melting of the Si(100) surface from mol…
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent versus incongruent melting. Here, we employ large-scale…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
The thermal mass spectra of scalar and pseudo scalar mesons are studied in an IR-improved soft-wall AdS/QCD model. The Reissner-Nordstrom AdS black hole metric is introduced to describe both the finite temperature and density effects. The…
A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand-canonical-ensemble molecular dynamics (REGC-MD) and apply…
Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
Physical properties of Si(111)-7x7 surface of low-doped n- and p-type Si samples is studied in the liquid helium temperature region by the scanning-tunnelling microscopy and spectroscopy. Conduction required for the study is provided by…
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore its consequences for the description of wetting properties.…
We consider the surface melting of metal nanowires by solving a phenomenological two-parabola Landau model and by conducting molecular dynamics simulations of nickel and aluminium nanowires. The model suggests that surface melting will…
We compute properties of the interface of the 3-dimensional Ising model for a wide range of temperatures, covering the whole region from the low temperature domain through the roughening transition to the bulk critical point. The interface…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
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…
We study the sine-Gordon quantum field theory at finite temperature by generalizing the method of random surfaces to compute the free energy and one-point functions of exponential operators non-perturbatively. Focusing on the gapped phase…
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The…
The finite temperature behavior of small Silicon (Si$_{10}$, Si$_{15}$, and Si$_{20}$) and Tin (Sn$_{10}$ and Sn$_{20}$) clusters is studied using isokinetic Born-Oppenheimer molecular dynamics. The lowest equilibrium structures of all the…
We calculate the free energy density of the two dimensional O(3) non linear sigma model over a large temperature region. At high temperatures the calculations could be done by perturbation theory whereas in the low temperature regime we…
We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers…
We study the high temperature (or small inverse temperature $\beta$) expansion of the free energy of double scaled SYK model. We find that this expansion is a convergent series with a finite radius of convergence. It turns out that the…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…