相关论文: Can Small Free Methane Clusters Exhibit Phase-like…

It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component…

Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…

The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…

The growth kinetics is studied of free-growing helium crystals within the temperature range 0.5-0.83 K and supersaturations to 10 mbar. For the pressure supersaturations above 0.5 mbar, numerous drastic changes are observed in the growth…

Phase transition in fullerenes C60 and C240 are investigated by means of constant-temperature molecular dynamics simulations. In the phase transition region, the assembly (and fragmentation) of the C60 cage from (and to) the gaseous state…

A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…

We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…

Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…

Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…

A few-body cluster is a building block of a many-body system in a gas phase provided the temperature at most is of the order of the binding energy of this cluster. Here we illustrate this statement by considering a system of tubes filled…

The features of the emissions of light particles (LP), charged particles (CP), intermediate mass fragments (IMF) and the largest fragment (MAX) are investigated for $^{129}Xe$ as functions of temperature and 'freeze-out' density in the…

The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…

We report new results on the liquid to solid phase transition of benzene. We determine experimentally and investigate the properties of a number of parameters of the benzene metastable state under different pressures (from 0.1 up to 2200…

Computer simulations yield evidence of superfluid behavior of nanoscale size clusters of parahydrogen adsorbed on a graphite substrate at low temperature ($T\lesssim 0.25 \text{ K}$). Clusters with a number of molecules between 7 and 12…

Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta…

The compressibility of solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in both canonical (NVT) and isothermal-isobaric (NPT) ensembles at temperatures between…

Dielectric measurements at very low temperature indicate that in a glass with the eutectic composition BaO-Al$_2$O$_3$-SiO$_2$ a phase transition occurs at 5.84 mK. Below that temperature small magnetic fields of the order of 10 $\mu$T…

Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…