03965nam 22006255 450 991025460420332120200704140425.03-319-66769-610.1007/978-3-319-66769-0(CKB)4100000001041970(DE-He213)978-3-319-66769-0(MiAaPQ)EBC5150757(PPN)221247130(EXLCZ)99410000000104197020171117d2017 u| 0engurnn|008mamaatxtrdacontentcrdamediacrrdacarrierClassical Statistical Mechanics with Nested Sampling /by Robert John Nicholas Baldock1st ed. 2017.Cham :Springer International Publishing :Imprint: Springer,2017.1 online resource (XII, 144 p. 30 illus., 25 illus. in color.) Springer Theses, Recognizing Outstanding Ph.D. Research,2190-50533-319-66768-8 Includes bibliographical references at the end of each chapters.Introduction -- A Primer in Probability -- Phase Space Probability Distributions for Various External Conditions -- Relating Probability Density Functions to the Behaviour of Systems -- The Strategy of Nested Sampling -- Nested Sampling for Materials -- Equations of State -- Parallelising Nested Sampling -- Hamiltonian Monte Carlo for the Canonical Distribution -- Hamiltonian Monte Carlo for Nested Sampling -- Conclusion of Thesis and Further Work.This thesis develops a nested sampling algorithm into a black box tool for directly calculating the partition function, and thus the complete phase diagram of a material, from the interatomic potential energy function. It represents a significant step forward in our ability to accurately describe the finite temperature properties of materials. In principle, the macroscopic phases of matter are related to the microscopic interactions of atoms by statistical mechanics and the partition function. In practice, direct calculation of the partition function has proved infeasible for realistic models of atomic interactions, even with modern atomistic simulation methods. The thesis also shows how the output of nested sampling calculations can be processed to calculate the complete PVT (pressure–volume–temperature) equation of state for a material, and applies the nested sampling algorithm to calculate the pressure–temperature phase diagrams of aluminium and a model binary alloy.Springer Theses, Recognizing Outstanding Ph.D. Research,2190-5053Statistical physicsDynamicsPhase transformations (Statistical physics)PhysicsComplex Systemshttps://scigraph.springernature.com/ontologies/product-market-codes/P33000Phase Transitions and Multiphase Systemshttps://scigraph.springernature.com/ontologies/product-market-codes/P25099Numerical and Computational Physics, Simulationhttps://scigraph.springernature.com/ontologies/product-market-codes/P19021Statistical Physics and Dynamical Systemshttps://scigraph.springernature.com/ontologies/product-market-codes/P19090Statistical physics.Dynamics.Phase transformations (Statistical physics)Physics.Complex Systems.Phase Transitions and Multiphase Systems.Numerical and Computational Physics, Simulation.Statistical Physics and Dynamical Systems.530.132Baldock Robert John Nicholasauthttp://id.loc.gov/vocabulary/relators/aut891609MiAaPQMiAaPQMiAaPQBOOK9910254604203321Classical Statistical Mechanics with Nested Sampling1991448UNINA