Classical Statistical Mechanics with Nested Sampling

Name: Classical Statistical Mechanics with Nested Sampling
Brand: Springer International Publishing AG
SKU: 9783319667683
Price: 553.26 RON
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Autor: Robert John Nicholas Baldock

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Legare: Copertă tare

Editura: Springer International Publishing AG

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

Informații despre carte

Autor

Robert John Nicholas Baldock

Limbă

engleză

Legare

Carte - Copertă tare

Publicat

2017

Pagini

144

EAN

9783319667683

ISBN

3319667688

Enbook ID

16803843

Editura

Springer International Publishing AG

Greutate

3613

Dimensiuni

155 x 235 x 15

Descriere completă

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.

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Classical Statistical Mechanics with Nested Sampling

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