Advertisement

Classical Statistical Mechanics with Nested Sampling

  • Robert John Nicholas Baldock

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Robert John Nicholas Baldock
    Pages 1-6
  3. Robert John Nicholas Baldock
    Pages 7-9
  4. Statistical and Thermal Physics

    1. Front Matter
      Pages 11-11
    2. Robert John Nicholas Baldock
      Pages 13-17
  5. Nested Sampling

    1. Front Matter
      Pages 41-41
    2. Robert John Nicholas Baldock
      Pages 43-46
    3. Robert John Nicholas Baldock
      Pages 47-59
    4. Robert John Nicholas Baldock
      Pages 61-96
    5. Robert John Nicholas Baldock
      Pages 97-104
    6. Robert John Nicholas Baldock
      Pages 105-110
  6. Molecular Dynamics Nested Sampling

    1. Front Matter
      Pages 111-111
    2. Robert John Nicholas Baldock
      Pages 113-116
    3. Robert John Nicholas Baldock
      Pages 117-132
  7. Conclusion

    1. Front Matter
      Pages 133-133
    2. Robert John Nicholas Baldock
      Pages 135-137
  8. Back Matter
    Pages 139-144

About this book

Introduction

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.

Keywords

Nested Sampling Algorithm Efficient Derivation of Phase Diagram Calculation of Partition Function Clone and Decorrelate Unexpected Collective Phenomena Lennard-Jonesium Blind Search Algorithms Aluminium P-T Phase Diagram

Authors and affiliations

  • Robert John Nicholas Baldock
    • 1
  1. 1.Cavendish Laboratory, Department of PhysicsUniversity of CambridgeCambridgeUnited Kingdom

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-319-66769-0
  • Copyright Information Springer International Publishing AG 2017
  • Publisher Name Springer, Cham
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-319-66768-3
  • Online ISBN 978-3-319-66769-0
  • Series Print ISSN 2190-5053
  • Series Online ISSN 2190-5061
  • Buy this book on publisher's site