First Principles Modelling of Shape Memory Alloys

Molecular Dynamics Simulations

  • Oliver┬áKastner

Part of the Springer Series in Materials Science book series (SSMATERIALS, volume 163)

Table of contents

  1. Front Matter
    Pages i-xv
  2. Oliver Kastner
    Pages 1-34
  3. Oliver Kastner
    Pages 59-85
  4. Oliver Kastner
    Pages 87-149
  5. Oliver Kastner
    Pages 151-163
  6. Oliver Kastner
    Pages 165-168
  7. Back Matter
    Pages 169-173

About this book


Materials sciences relate the macroscopic properties of materials to their microscopic structure and postulate the need for holistic multiscale research. The investigation of shape memory alloys is a prime example in this regard. This particular class of materials exhibits strong coupling of temperature, strain and stress, determined by solid state phase transformations of their metallic lattices.
The present book presents a collection of simulation studies of this behaviour. Employing conceptually simple but comprehensive models, the fundamental material properties of shape memory alloys are qualitatively explained from first principles. Using contemporary methods of molecular dynamics simulation experiments, it is shown how microscale dynamics may produce characteristic macroscopic material properties.
The work is rooted in the materials sciences of shape memory alloys and  covers  thermodynamical, micro-mechanical  and crystallographical aspects. It addresses scientists in these research fields and their students.


computational research lattice transformation thermodynamics martensitic transformations molecular dynamics simulations shape memory alloys

Authors and affiliations

  • Oliver┬áKastner
    • 1
  1. 1.Faculty of Mechanical Engineering, Institute for MaterialsRuhr University BochumBochumGermany

Bibliographic information