Related papers: Finite-temperature grain boundary properties from …
From a covariant Hamiltonian formulation, by using symplectic ideas, we obtain certain covariant boundary expressions for the quasilocal quantities of general relativity and other geometric gravity theories. The contribution from each of…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
Classical thermodynamics is a theory based on coarse-graining, meaning that the thermodynamic variables arise from discarding information related to the microscopic features of the system at hand. In quantum mechanics, however, where one…
Gaussian processes (GPs) are ubiquitous tools for modeling and predicting continuous processes in physical and engineering sciences. This is partly due to the fact that one may employ a Gaussian process as an interpolator while facilitating…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
Do high-entropy alloys and ceramics have their grain boundary (GB) counterparts? As the concept of high-entropy grain boundaries (HEGBs) was initially proposed in 2016, this article provides the first complete and rigorous discussion of the…
We investigate fundamental connections between thermodynamics and quantum information theory. First, we show that the operational framework of thermal operations is nonequivalent to the framework of Gibbs-preserving maps, and we comment on…
A strongly coupled quark-gluon plasma (QGP) of heavy constituent quasi-particles is studied by a path-integral Monte-Carlo method. This approach is a quantum generalization of the model developed by Gelman, Shuryak and Zahed. It is shown…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
The usefulness of semi-analytical thermal models for predicting the connection between process, microstructure and properties in powder bed fusion has been well illustrated in recent years. Such an approach provides the promise of accuracy…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
While recent advances have established efficient quantum algorithms for preparing Gibbs states of finite-dimensional systems, comparable complexity results for bosonic and other infinite-dimensional models remain unexplored. We introduce…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
The influence of finite temperatures and pairing correlations on the ground state properties of multi $\Lambda$- Ca, Sn and Pb hypernuclei is explored using finite temperature Hartree Fock Bogoliubov approach and contact pairing…
The finite-size effect on the evolution of Griffiths phase (GP) is studied using nanoparticles of half-doped manganite Pr$_{0.5}$Sr$_{0.5}$MnO$_{3}$ with different average particle sizes but having similar structural parameters. All the…
The thesis is devoted to the problem of colour confinement in the non-Abelian Yang-Mills theory (gluon part of Quantum Chromodynamics). A generalisation of the 3-dimensional Fock-Schwinger gauge is proposed where the Gauss law constraint is…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…
We investigate the thermal properties of $\mathcal{PT}$-symmetric scalar field theories with purely imaginary couplings. The free energy governs the asymptotic density of states, providing an effective measure of the number of degrees of…