相关论文: First-principles statistical mechanics approach to…
The phenomenon of liquid-gas phase transition occurring in heavy ion collisions at intermediate energies is a subject of contemporary interest. Phase transition is usually characterized by the specific behaviour of state variables like…
Single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first principles calculations have been used to identify the structure of the high-pressure (HP) phase of molecular methane above 20 GPa up to 71 GPa. The structure of HP…
We have observed periodically repeated steps in the resistance vs. temperature characteristics of doped Highly Oriented Pyrolytic Graphite and exfoliated doped multi-layer graphene. The observations consist of a series of regularly spaced…
Understanding the mechanisms of explosions is important for minimizing devastating hazards. Due to the complexity of real chemistry, a single-step reaction mechanism is usually used for theoretical and numerical studies. The purpose of this…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
We explore the ground-state properties of bosons with dipole-dipole interactions in a one-dimensional optical lattice. Remarkably, a crystallization process happens for strong dipolar interactions. Herein, we provide a detailed…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
In realistic technicolor models containing many fermions, the electroweak baryogenesis offers a natural scenario for generating baryon number asymmetry. One of the key ingredients is the occurrence of the first order phase transition at…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
We study the melting of a moving vortex lattice through numerical simulations with the current driven 3D XY model with disorder. We find that there is a first-order phase transition even for large disorder when the corresponding equilibrium…
The object of the present article is a 1d lattice-gas system comprised of soft-particles, wherein particles interact only if they occupy the same or a neighboring site, as a simple representation of penetrable particles of soft condensed…
An experimental approach based on design of experiments, process maps and the analysis of deposition first stages to improve the biocompatibility of High-Velocity Oxygen Fuel (HVOF) hydroxyapatite (HAp) coatings is here presented. A…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
We combine gradient flow, step-scaling, and finite-temperature boundary conditions to scale-set 2+1+1 flavor QCD lattices with physical HISQ quarks at multiple spacings down to a=0.01378 fm, such that they represent the same temperature at…
Single crystals of XPt$_{5}$P (X = Al, Ga, and In) were grown from a Pt-P solution at high temperatures, and ambient-pressure measurements of temperature-dependent magnetization, resistivity, and X-ray diffraction were made. Also, the…
We introduce a three-dimensional lattice gas model to study the glass transition. In this model the interactions come from the excluded volume and particles have five arms with an asymmetrical shape, which results in geometric frustration…
Thermal properties of the ordered phase of the spin 1/2 isotropic Heisenberg Antiferromagnet on a d-dimensional hypercubical lattice are studied within the fermionic representation when the constraint of single occupancy condition is taken…
Phase space structures such as dividing surfaces, normally hyperbolic invariant manifolds, their stable and unstable manifolds have been an integral part of computing quantitative results such as transition fraction, stability erosion in…
We present a High-Pressure X-ray Photoelectron Spectroscopy (HP-XPS) and first-principles kinetic Monte Carlo study addressing the nature of the active surface in CO oxidation over Pd(100). Simultaneously measuring the chemical composition…
We consider an effective Hamiltonian description of critical wetting transitions in systems with short-range forces at a corrugated (periodic) wall. We are able to recover the results obtained previously from a `microscopic'…