7 research outputs found
Discrete kink dynamics in hydrogen-bonded chains I: The one-component model
We study topological solitary waves (kinks and antikinks) in a nonlinear
one-dimensional Klein-Gordon chain with the on-site potential of a double-Morse
type. This chain is used to describe the collective proton dynamics in
quasi-one-dimensional networks of hydrogen bonds, where the on-site potential
plays role of the proton potential in the hydrogen bond. The system supports a
rich variety of stationary kink solutions with different symmetry properties.
We study the stability and bifurcation structure of all these stationary kink
states. An exactly solvable model with a piecewise ``parabola-constant''
approximation of the double-Morse potential is suggested and studied
analytically. The dependence of the Peierls-Nabarro potential on the system
parameters is studied. Discrete travelling-wave solutions of a narrow permanent
profile are shown to exist, depending on the anharmonicity of the Morse
potential and the cooperativity of the hydrogen bond (the coupling constant of
the interaction between nearest-neighbor protons).Comment: 12 pages, 20 figure
Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations
Static lattice energy calculations, based on empirical pair potentials have been performed for a large set of different structures with compositions between pyrope and majorite, and with different states of order of octahedral cations. The energies have been cluster expanded using pair and quaternary terms. The derived ordering constants have been used to constrain Monte Carlo simulations of temperature-dependent properties in the ranges of 1073 3673K and 0 20 GPa. The free energies of mixing have been calculated using the method of thermodynamic integration. At zero pressure the cubic/tetragonal transition is predicted for pure majorite at 3300 K. The transition temperature decreases with the increase of the pyrope mole fraction. A miscibility gap associated with the transition starts to develop at about 2000K and xmaj 0.8, and widens with the decrease in temperature and the increase in pressure. Activity composition relations in the range of 0 20 GPa and 1073 2673K are described with the help of a high-order Redlich Kister polynomial