Classical Statistical Mechanics with Nested Sampling (Hardcover, 1st ed. 2017)

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.

General

Imprint:	Springer International Publishing AG
Country of origin:	Switzerland
Series:	Springer Theses
Release date:	November 2017
First published:	2017
Authors:	Robert John Nicholas Baldock
Dimensions:	235 x 155mm (L x W)
Format:	Hardcover
Pages:	144
Edition:	1st ed. 2017
ISBN-13:	978-3-319-66768-3
Categories:	Books > Science & Mathematics > Mathematics > Applied mathematics > General Books > Science & Mathematics > Physics > States of matter > Condensed matter physics (liquids & solids) Books > Science & Mathematics > Physics > Thermodynamics & statistical physics > Statistical physics
LSN:	3-319-66768-8
Barcode:	9783319667683

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