相关论文: Melting of MgO studied using a multicanonical ense…
The anharmonicity resulted from the intrinsic phonon interaction is neglected by quasiharmonic approximation. Although the intensive researches about anharmonicity have been done, up to now the free energy contributed by the anharmonicity…
In this paper, we report dynamic Monte Carlo simulations of melting and crystallization in a single-chain system. Their free energy barriers are calculated by the umbrella sampling method and can be described well by a simple expression…
The nature of freezing and melting transitions for a system of model colloids interacting by a DLVO potential in a spatially periodic external potential is studied using extensive Monte Carlo simulations. Detailed finite size scaling…
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…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
A novel experimental scheme has been developed in order to measure the heat capacity of mass selected clusters. It is based on controlled sticking of atoms on clusters. This allows one to construct the caloric curve, thus determining the…
The suppression of high-$p_\perp$ particles is one of the main signatures of parton energy loss during its passing through the QGP medium, and is reasonably reproduced by different theoretical models. However, a decisive test of the…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
The temperature and density dependence of the $\rho-\omega$ mixing amplitude has been studied from a purely hadronic model. The in-medium baryon masses and chemical potentials have been obtained at the Mean Field (MF) Level and these…
We study the melting of charge order in the half doped manganites using a model that incorporates double exchange, antiferromagnetic superexchange, and Jahn-Teller coupling between electrons and phonons. We primarily use a real space Monte…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
We derive a simple system of equations to describe the magnetization relaxation of a molecular spin in weak interaction with a thermal bath for the whole temperature domain. Using this for the intermediate temperature domain where the…
We have studied the temperature dependence of the photoemission spectra of Pr$_{1-x}$Ca$_x$MnO$_3$ (PCMO) with $x=0.25$, 0.3 and 0.5. For $x=0.3$ and 0.5, we observed a gap in the low-temperature CE-type charge-ordered (CO) phase and a…
We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…
It is shown that some of the physical properties of inert gas (IG) condensates (polarizability, compressibility, metallization under pressure, equation of state) may be well described taking into account the first excited state of atoms…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
The thermal-history dependence of the magnetoelastic transition in (Mn,Fe)2(P,Si) compounds has been investigated using high-resolution neutron diffraction. As-prepared samples display a large difference in paramagnetic-ferromagnetic…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…