相关论文: Model for High Temperature Phase of C70 Solid
Investigations of dynamic and thermodynamic properties for a molecular crystal tris-hexafluoroacetylacetonate-iron $Fe(O_2C_5HF_6)_3$ are presented. Heat capacity $C_p(T)$ has been measured by adiabatic calorimetry method in the temperature…
Ordered phases of matter, such as solids, ferromagnets, superfluids, or quantum topological order, typically only exist at low temperatures. Despite this conventional wisdom, we present explicit local models in which all such phases persist…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
The experiment was conducted to synthesize carbon nanospheres of different sizes by controlling the temperature in polycondensation reaction of glucose under hydrothermal process. The surface morphology, structural, optical, and thermal…
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E model. By comparing the fluid-solid coexistence temperature to…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
The magnetic and structural transformations in the nickel crystal within the temperature range 470 < T< 631 K is studied on the basis of general phenomenological theory of spin-orbit phase transitions. A new phase transition at Tls \approx…
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…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
Equilibrium phase diagrams for neutron star matter at subnuclear densities are obtained at zero temperature. Spherical, rod-like and slab-like nuclei as well as spherical and rod-like nuclear bubbles are taken into account by using a…
Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that made it useful in various applications, including solar cells, light-emitting diodes, and biofluorescent tagging. In order to…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
The elastic properties of hcp $^4$He samples have been shown to display various anomalies. The elastic shear modulus stiffens and the moment of rotational inertia drops when the temperature is lowered below $\sim$ 0.2 K. The relation…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
We investigate, for the first time, the thermal signature of a single-stranded helical molecule that is described beyond usual nearest-neighbor electron hopping, by analyzing electronic specific heat. Depending on the hopping of electrons,…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
We study the heat capacity of a static system of self-gravitating radiations analytically in the context of general relativity. To avoid the complexity due to a conical singularity at the center, we excise the central part and replace it…