Related papers: Simulations of submonolayer Xe on Pt$(111)$: the c…
Simulation evidence of an incipient triple point is reported for xenon submonolayers adsorbed on the (111) surface of platinum. This is in stark contrast to the "normal" triple point found in simulations and experiments for xenon on the…
One of the most accepted models that describe the anomalous thermal behavior of amorphous materials at temperatures below 1 K relies on the quantum mechanical tunneling of atoms between two nearly equivalent potential energy wells forming a…
A new structural phase transition has been observed at low temperatures for the one third of a monolayer (alpha phase) of Pb on Ge(111) using a variable-temperature scanning tunneling microscope. The well-known (r3xr3)R30 to (3x3)…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Using Monte Carlo simulation methods in the canonical and grand canonical ensembles, we discuss the melting and the formation of ordered structures of mixed Ar-Xe submonolayer films on graphite. The calculations have been performed using…
The Ge(001)-(2 1 0 3)-Pb surface reconstruction with a lead coverage of 5/3 monolayer is on the borderline between the low-coverage covalently-bonded and high-coverage metallic lead overlayers. This gives rise to an unusual low-temperature…
A molecular-dynamics thermal annealing model is proposed to investigate the mechanisms involved in picosecond pulsed laser ablation of crystalline silicon. In accordance with the thermal annealing model, a detailed description of the…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
The quantum excitations in glasses have long presented a set of puzzles for condensed matter physicists. A common view is that they are largely disordered analogs of elementary excitations in crystals, supplemented by two level systems…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Anomalous inter-layer atomic transport of deposited impurity atoms on Al(111) has been found by constant temperature molecular dynamics simulations. The low-energy deposition of Pt on Al(111) leads to oscillatory adsorbate-substrate…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
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…
A simple solid-on-solid model, proposed earlier to describe overlayer-induced faceting of bcc(111) surface, is applied to faceting of spherical surfaces covered by adsorbate monolayer. Monte Carlo simulation results show that morphology of…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Using molecular dynamics simulation technique, we have studied the melting behaviours of free, icosahedral PtN clusters in the size range of N=12-14. Voter and Chen version of an embedded-atom model, derived by fitting to experimental data…