Related papers: Stone-Wales Transformation Paths in Fullerene C60
The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial graphene growth…
The kinetics of phase transformations at cooling of carbon steel in dependence on the temperature of preliminary annealing T$_{an}$ is studied. It is shown that the cooling from T$_{an}$ > A$_3$ (i. e. above the temperature of ferrite…
Simple classical thermodynamic approach to the general description of metastable states is presented. It makes possible to calculate the explicit dependence of the Gibbs free energy on temperature, to calculate the heat capacity, the…
We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…
Metastability appears when a thermodynamic system, such as supercooled water (which is liquid below freezing temperature), lands on the "wrong" side of a phase transition, and remains for a very long time in a state different from its…
Fullerenes are known to be polarizable due to the strained carbon-carbon bonds and high surface curvature. Electronic polarization of fullerenes is of steady practical importance, since it leads to non-additive interactions and, therefore,…
A Double Ising Spin model for uniaxially structurally modulated materials exhibits as a special feature phase transitions between phases with equal wave numbers but different pseudo spin configurations. The character of these `internal'…
Near 20.48K and in the temperature range 60--70K, anomalous behavior of thermodynamic, spectral, plastic, elastic and other properties of solid methane is observed. The anomalies in the vicinity of 20.48K are due to the phase $\alpha-\beta$…
We theoretically examine three-well interferometry in Bose-Einstein condensates using adiabatic passage. Specifically, we demonstrate that a fractional coherent transport adiabatic passage protocol enables stable spatial splitting in the…
We study the cylinder to sphere morphological transition of diblock copolymers in aqueous solution with a hydrophobic block and a charged block. We find a metastable undulated cylinder configuration for a range of charge and salt…
Among the many ice polymorphs, ice I, that is present in nature at ambient pressure, occurs with two different structures, i.e. the stable hexagonal (Ih) or the metastable cubic (Ic) one. An accurate analysis of cubic ice Ic was missing…
We study thermodynamic manifestations of the chiral anomaly in disordered Weyl semimetals. We focus, in particular, on the effect which we call 'adiabatic dechiralization,' the phenomenon in which a change in temperature and/or an…
Applying a numerical transfer-matrix formalism, we obtain complex-valued constrained free energies for the two-dimensional square-lattice nearest-neighbor Ising ferromagnet below its critical temperature and in an external magnetic field.…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
Plastic deformation of the brittle C14-Fe$_2$Nb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the known mechanisms of direct slip, synchroshear and undulating…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
Activation of non-basal slip is essential in improving the deformability of hexagonal crystals. However, the mechanism of non-basal slip remains largely unknown, especially for complex intermetallics such as Laves phases. In this work, the…
A physics-based analytical model describing the phase transition from crystalline to conformationally disordered (condis) crystalline phase is developed. In the model, the free energy is written as a function of temperature and the lattice…
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…