Related papers: Predicting phase transition pressure in solids:a s…
We contrast two sets of conditions that govern the transition in which classical dynamics emerges from the evolution of a quantum system. The first was derived by considering the trajectories seen by an observer (dubbed the ``strong''…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
A novel theory of hybrid quantum-classical systems is developed, utilizing the mathematical framework of constrained dynamical systems on the quantum-classical phase space. Both, the quantum and the classical descriptions of the respective…
Despite the fundamental importance of solid--solid transitions for metallurgy, ceramics, earth science, reconfigurable materials, and colloidal matter, the details of how materials transform between two solid structures are poorly…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
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…
Building upon the classical chemo-mechanical theory of Larch{\'e} and Cahn for equilibrium, numerous studies have investigated the transport of species in solids, with or without trapping phenomena. In most applications -- such as the…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Pressure is the cleanest way to tune heavy fermion systems to a quantum phase transition in order to study the rich physics and competing phases, and the comparison between ytterbium and cerium systems is particularly fruitful. We briefly…
Dynamical phase transitions are crucial features of the fluctuations of statistical systems, corresponding to boundaries between qualitatively different mechanisms of maintaining unlikely values of dynamical observables over long periods of…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa have been determined. The numerical analysis by using the Eliashberg equations in the mixed representation has been conducted. It has been…
Fullerene solids doped with alkali metals (A$_3$C$_{60}$, A = K, Rb, Cs) exhibit a superconducting transition temperature ($T_c$) as high as 40 K, and their unconventional superconducting properties have been a subject of debate. With…
Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
Solid MgB$_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial application of a novel…
The semiclassical Coulomb excitation interaction is at times expressed in the Lorentz gauge in terms of the electromagnetic fields and a contribution from the scalar electric potential. We point out that the potential term can make spurious…
We analyze the combined effect of the long range Coulomb (LRC) interaction and of surface energy on first order density-driven phase transitions in the presence of a compensating rigid background. We study mixed states formed by regions of…
We consider configurations of $N$ charged particles on the interval with nearest neighbour Coulomb interaction and constant external force. For different values of external force we find 4 different phases of the asymptotic particle density…