相关论文: Phase behaviour of empirical potentials of titaniu…
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of…
A novel thermodynamic integration (TI) scheme is presented to compute the crystal-liquid interfacial free energy ($\gamma_{\rm cl}$) from molecular dynamics simulation. The scheme is applied to a Lennard-Jones system. By using extremely…
We investigate the interaction energy and the possibility of itinerant ferromagnetism in a strongly interacting Fermi gas at zero temperature in the absence of molecule formation. The interaction energy is obtained by summing the…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
One-dimensional systems of interacting atoms are an ideal laboratory to study the Kosterlitz-Thouless phase transition. In the renormalization group picture there is essentially a two-parameter phase diagram to explore. We first present how…
We study cold atomic gases with a contact interaction and confined into one-dimension. Crossing the confinement induced resonance the correlation between the bosons increases, and introduces an effective range for the interaction potential.…
In a recent article, Wang et al (Phys. Chem. Chem. Phys., 22, 10624 (2020)) introduced a new class of interparticle potential for molecular simulations. The potential is defined by a single range parameter, eliminating the need to decide…
A comprehensive study of the QCD phase diagram is one of the challenging and open problems in high energy physics. Having significant astrophysical implications, this is also important in constructing the chronological evolution of the…
The finite-size Tomonaga-Luttinger Hamiltonian with an arbitrary potential is mapped onto a non-interacting Fermi gas with renormalized potential. This is done by means of flow equations for Hamiltonians and is valid for small…
The phase diagram of the two-leg t-Jz ladder is explored, using the density matrix renormalization group method. Results are obtained for energy gaps, electron density profiles and correlation functions for the half-filled and…
We consider the Einstein-Maxwell-dilaton system with an arbitrary kinetic gauge function and a dilaton potential. A family of analytic solutions is obtained by the potential reconstruction method. We then study its holographic dual QCD…
It is well known that elastic effects can cause surface instability. In this paper, we analyze a one-dimensional discrete system which can reveal pattern formation mechanism resembling the "step-bunching" phenomena for epitaxial growth on…
It is demonstrated by molecular dynamics simulations that liquids interacting via the Buckingham potential are strongly correlating, i.e., have regions of their phase diagram where constant-volume equilibrium fluctuations in the virial and…
Recent experimental realizations of uniform confining potentials for ultracold atoms make it possible to create quantum acoustic resonators and explore nonequilibrium dynamics of quantum field theories. These systems offer a promising new…
We study the dynamics of three-dimensional Bose-Einstein condensates confined by double-well potentials using a two-mode model with an effective on-site interaction energy parameter. The effective on-site interaction energy parameter is…
Aluminum oxide nanoparticles are increasingly sought in numerous technological applications. However, as the nanoparticles grow during the synthesis, two phase transitions occur. At the nanoscale, numerical simulation of the stability of…
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…