The Method of Molecular Dynamics Simulations

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


Molecular dynamics simulations are in principle the most versatile way of describing solid–solid phase transitions: the crystal and interfacial structures emerge automatically from the interatomic potential. So there is no need for implicit assumptions about microscopic details and symmetry entailed in continuum methods. In particular, the thermodynamics emerges from the molecular dynamics rather than being an input, so that all the fluctuations are incorporated properly [1]. In this chapter we present, in a nutshell, the concept of the MD method and the numerical techniques employed. We restrict ourselves to aspects essential for this work and refer to textbooks on the literature for more extensive treatises, e.g. [2, 3, 4].


Molecular Dynamic Simulation Martensitic Transformation Molecular Dynamic Method Atomic Motion Computation Node 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

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

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