Classical Statistical Mechanics with Nested Sampling

Baldock, Robert John Nicholas

ISBN 10: 3319883178 / ISBN 13: 9783319883175

Published by Springer, 2018

About this Item

Print on Demand pp. 156.

Seller Inventory # 370187302

Bibliographic Details

• Title: Classical Statistical Mechanics with Nested Sampling
• Publisher: Springer
• Publication Date: 2018
• Language: English
• ISBN 10: 3319883178
• ISBN 13: 9783319883175
• Binding: Soft cover
• Condition: New

About this title

Synopsis

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.

About the Author

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.