Classical Statistical Mechanics With Nested Sampling - Rilegato

Baldock, Robert John Nicholas

Rilegato

ISBN 10: 3319667688 ISBN 13: 9783319667683

Casa editrice: Springer Nature, 2017

Riassunto

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.

Su questo libro

Informazioni sull?autore

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.

Dettagli dell?edizione

• Editore: Springer Nature
• Data di pubblicazione: 2017
• Lingua: Inglese
• ISBN 10: 3319667688
• ISBN 13: 9783319667683
• Rilegatura: Copertina rigida
• Numero edizione: 1
• Numero di pagine: 156
• Contatto del produttore: non disponibile