Classical Statistical Mechanics with Nested Sampling (Springer Theses) - Hardcover

Book 380 of 797: Springer Theses

Baldock, Robert John Nicholas

 
9783319667683: Classical Statistical Mechanics with Nested Sampling (Springer Theses)
Hardcover
ISBN 10: 3319667688 ISBN 13: 9783319667683
Publisher: Springer, 2017

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.

"synopsis" may belong to another edition of this title.

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.

From the Back Cover

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 this title" may belong to another edition of this title.

Publisher
Springer
Publication date
2017
Language
English
ISBN 10 
3319667688
ISBN 13 
9783319667683
Binding
Hardcover
Edition number
1
Number of pages
156

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9783319883175: Classical Statistical Mechanics with Nested Sampling (Springer Theses)

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ISBN 10:  3319883178 ISBN 13:  9783319883175
Publisher: Springer, 2018
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