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Classical Statistical Mechanics with Nested Sampling

Name: Classical Statistical Mechanics with Nested Sampling
Brand: Springer International Publishing AG
SKU: 16803843
Price: 107.29 EUR
Availability: InStock
Author: Robert John Nicholas Baldock
ISBN: 9783319667683

Robert John Nicholas Baldock

Lingua

Inglese

Libro Rigido

Codice Libristo: 16803843

Casa editrice Springer International Publishing AG, novembre 2017

This thesis develops a nested sampling algorithm into a black box tool for directly calculating the... Descrizione completa

Codice Libristo: 16803843

263 b

107.29 €

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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.