Related papers: Zero-temperature study of vacancies in solid 4He
The configurations of the molecules nearest to a single vacancy in solid CO2 were studied by the Metropolis Monte Carlo (MC) simulation at temperatures T = 0, 100, and 200 K. It was found that distorted orientational configurations at T = 0…
We report results of torsional oscillator (TO) experiments on solid $^4$He at temperatures above 1K. We have previously found that single crystals, once disordered, show some mobility (decoupled mass) even at these rather high temperatures.…
We have performed a microscopic study of a straight quantized vortex line in three dimensions in condensed $^4$He at zero temperature using the Shadow Path Integral Ground State method and the fixed-phase approximation. We have…
Quantitative behaviors of shock-induced dislocation nucleation are investigated by means of molecular dynamics simulations on fcc Lennard-Jones solids: a model Argon. In perfect crystals, it is found that Hugoniot elastic limit (HEL) is a…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
At low temperatures and 3He concentrations below 6.6 %, there is experimental evidence about the existence in liquid helium mixtures, of stable vortices with 3He-rich cores. When the system is either supersaturated or submitted to a tensile…
Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…
The long-time dynamics of reaction-diffusion processes in low dimensions is dominated by fluctuation effects. The one-dimensional coagulation-diffusion process describes the kinetics of particles which freely hop between the sites of a…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
Dynamical correlation functions for temperature T=0 are calculated for a Hubbard chain with infinite on-site repulsion. This chain contains three sites per unit cell and has a known resonating-valence-bond ground state for a filling of 2…
We have created an innovative natural thermostat algorithm to mimic the direct impact of temperature on interatomic distances in both a perfect crystal and a system containing a vacancy. Unlike previous research, our findings demonstrate…
In this paper we examine the electronic and geometrical structure of impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si the pairing of Sn with the vacancy produces a complex with the Sn-atom at the bond center and…
We study the magnitude of zero-point vibration in one-component crystals. For the crystals whose constituent atoms share the same bonding geometry, we prove the existence of a characteristic temperature, T0, at which the magnitude of…
We have used the indium/copper surface alloy to study the dynamics of surface vacancies on the Cu(001) surface. Individual indium atoms that are embedded within the first layer of the crystal, are used as probes to detect the rapid…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
The Bose-Einstein condensation of vacancies in a three-dimensional decorated lattice is considered. The model describes possible scenario of superfluidity of solid helium, caused by the presence of zero-point vacancies in a dislocation…
We investigated quantum states of ultracold hydrogen atoms in a combined potential comprising the H-He film interaction in the presence of a substrate and the Earth gravitational field. We show that the shift and width of the gravitational…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
Motivated by experiments on the archetypal frustrated magnet SrCr$_{9p}$Ga$_{12-9p}$O$_{19}$ (SCGO), we study the classical Heisenberg model on the pyrochlore slab (Kagom\'e bilayer) lattice with site-dilution $x=1-p$. This allows us to…