First Principles Modelling of Shape Memory Alloys

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.

Excellent starting point for students and scientists entering this emerging field Includes introductory sections of broad applicability in both Molecular Dynamics and modelling of binary crystalline systems Based on the author's own simple but powerful model, which has won acclaim for its scientific impact Contains new results that will stimulate further progress in the field Includes supplementary material: sn.pub/extras

Contenu
Preparations.- Method.- Two 3D Examples.- 2D Lennard-Jones Crystals.- Résumée.