Reformulation of elliptic equations for heat transfer and diffusion in solids with space-time algebra

In this paper, we demonstrate the application of non-commutative space-time algebra of sedeons to generalize the system of equations describing heat transfer and impurity diffusion in solids at finite velocity. It is shown that by analogy with electrodynamics, these transfer processes can be described using a compact second-order sedeonic equation for generalized scalar and vector potentials. On the one hand, this equation is reduced to the system of first-order differential equations for vortex-less mass and heat flows, and on the other hand, it can be transformed to the second-order elliptical equations for the profiles of temperature and impurity concentration. The comparison of peculiarities in transfer within the frames of parabolic and elliptic equations is discussed.

A quantum annealing approach to ionic diffusion in solids

We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only calculate the correlation factor analytically in the case of physically unrealistic models, making it difficult to relate microstructural information about diffusion path networks obtainable by current ab initio techniques to macroscopic quantities such as diffusion coefficients. We have mapped the problem into a quantum spin system described by the Ising Hamiltonian. By applying our framework in combination with ab initio technique, it is possible to understand how diffusion coefficients are controlled by temperatures, pressures, atomic substitutions, and other factors. We have calculated the correlation factor in a simple case with a known exact result by a variety of computational methods, including simulated quantum annealing on the spin models, the classical random walk, the matrix description, and quantum annealing on D-Wave with hybrid solver . This comparison shows that all the evaluations give consistent results with each other, but that many of the conventional approaches require infeasible computational costs. Quantum annealing is also currently infeasible because of the cost and scarcity of qubits, but we argue that when technological advances alter this situation, quantum annealing will easily outperform all existing methods.

Application of Irreversible Thermodynamics to Diffusion in Solids with Internal Surfaces

Two types of additional variables were included in the set of state variables and were used for a thermodynamic description of diffusion in an ordinary thermodynamic system. Vacancies are included in the mass balance. Internal surfaces are massless but are characterized by some energy, which is included in the energy balance of the thermodynamic system. Fluxes of components, vacancies, and surfaces were expressed via two groups of thermodynamic constitutive equations of with cross effects. The first group follows from the Gibbs equation. These are state equations in a differential form. The second group relates generalized thermodynamic fluxes to generalized thermodynamic forces. It was shown for a binary system that only three of six transfer coefficients are independent even if the mass transfer mechanism caused by the stress gradient is taken into account.

Accessing slow diffusion in solids by employing metadynamics simulation

Exploring the microscopic mechanism and energetics of ion transport by employing a metadynamics technique.