Classical Statistical Mechanics with Nested Sampling

Robert John Nicholas Baldock

ISBN 10: 3319667688 / ISBN 13: 9783319667683

Edité par Springer International Publishing, Springer International Publishing Nov 2017, 2017

A propos de cet article

Neuware -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 Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 156 pp. Englisch.

N° de réf. du vendeur 9783319667683

Détails bibliographiques

• Titre: Classical Statistical Mechanics with Nested Sampling
• Éditeur: Springer International Publishing, Springer International Publishing Nov 2017
• Date de parution: 2017
• Langue: anglais
• ISBN à 10 chiffres: 3319667688
• ISBN à 13 chiffres: 9783319667683
• Reliure: Buch
• État de l'article: Neu

A propos de ce titre

Synopsis

Nominated as an outstanding PhD thesis by the University of Cambridge, UK Enables the calculation of partition functions as explicit functions of temperature for realistic models of materials directly from atomic interactions Allows the determination of complete phase diagrams and pressure-volume-temperature equations of state Illustrates the efficiency of the algorithm which paves the way for the automated calculation of phase diagrams

À propos de l?auteur

Robert Baldock completed his doctoral studies in Physics at the University of Cambridge, UK, in the Theory of Condensed Matter Group in the Cavendish Laboratory (supervised by Dr Gábor Csányi and Prof Michael Payne FRS). He is currently a Postdoc at the École Polytechnique Fédérale de Lausanne (EPFL) in Switzerland.