Related papers: On the miscibility gap in tungsten-based alloys
In Wang-Landau type algorithms, Monte-Carlo updates are performed with respect to the density of states, which is iteratively refined during simulations. The partition function and thermodynamic observables are then obtained by standard…
Searching for the ideal glass transition, we exploit the ability of glassy polymer films to explore low energy states in remarkably short time scales. We use 30 nm thick polystyrene (PS) films, which in the supercooled state basically…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Heisenberg's uncertainty principle has recently led to general measurement uncertainty relations for quantum systems: incompatible observables can be measured jointly or in sequence only with some unavoidable approximation, which can be…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
We develop and test Quantum Monte Carlo algorithms which use a``twist'' or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the…
We develop a modified "two-state" model with Gaussian widths for the site energies of both ground and excited states, consistent with expectations for a disordered system. The thermodynamic properties of the system are analyzed in…
We study the entanglement dynamics of multi-qubit systems coupled to a common dissipative environment, focusing on systems with one or two initially excited qubits. Using the Lindblad master equation, we derive the time evolution of the…
Dissipative quantum systems are frequently described within the framework of the so-called "system-plus-reservoir" approach. In this work we assign their description to the Maximum Entropy Formalism and compare the resulting thermodynamic…
High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered BCC Ta-Nb-Hf-Zr-Ti high entropy alloy superconductor appears to display properties of…
In order to establish the thermodynamic stability of a system, knowledge of its Gibbs free energy is essential. Most often, the Gibbs free energy is predicted within the CALPHAD framework using models employing thermodynamic properties,…
Quantitative estimates are derived, on the whole space, for the relative entropy between the joint law of random interacting particles and the tensorized law at the limiting systeme. The developed method combines the relative entropy method…
We develop a graph-based method to study the entanglement entropy of Calderbank-Shor-Steane quantum codes. This method offers a straightforward interpretation for the entanglement entropy of quantum error correcting codes through…
In this paper we consider the generation of a three-qubit GHZ-like thermal state by applying the entanglement swapping scheme of Zukowski {\it et al.} [Ann. N. Y. Acad. Sci. {\bf 755}, 91 (1995)] to three pairs of two-qubit Heisenberg XY…
Entropic dynamics of a multiqubit cavity quantum electrodynamics system is simulated and various aspects of entropy are explored. In the modified version of the Tavis-Cummings-Hubbard model, atoms are held in optical cavities through…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
The anomalous low-temperature properties of glasses arise from intrinsic excitable entities, so-called tunneling Two-Level-Systems (TLS), whose microscopic nature has been baffling solid-state physicists for decades. TLS have become…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
Even though thermodynamic energy-based crystal structure prediction (CSP) has revolutionized materials discovery, the energy-driven CSP approaches often struggle to identify experimentally realizable metastable materials synthesized through…