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.
| ISBN: | 9783319883175 |
| Publication date: | 4th September 2018 |
| Author: | Robert John Nicholas Baldock |
| Publisher: | Springer an imprint of Springer International Publishing |
| Format: | Paperback |
| Pagination: | 144 pages |
| Series: | Springer Theses |
| Genres: |
Cybernetics and systems theory Condensed matter physics (liquid state and solid state physics) Mathematical physics |
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.
Classical Statistical Mechanics With Nested Sampling features in the following genres: Cybernetics and systems theory, Condensed matter physics (liquid state and solid state physics), Mathematical physics
Classical Statistical Mechanics With Nested Sampling is available in Paperback, Hardback
Classical Statistical Mechanics With Nested Sampling was written by Robert John Nicholas Baldock and published by Springer an imprint of Springer International Publishing
Classical Statistical Mechanics With Nested Sampling has 144 pages
Yes it is part of Springer Theses series
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