Supporting your high street Find out how »
Basket Image


Computational Materials Science : An Introduction, Second Edition, Hardback Book


This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods.

The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods.

It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system.

It discusses methods once considered too expensive but that are now cost-effective.

New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.


  • Format: Hardback
  • Pages: 351 pages, N/A; 12 Tables, black and white; 128 Illustrations, black and white
  • Publisher: Taylor & Francis Inc
  • Publication Date:
  • Category: Materials science
  • ISBN: 9781498749732



Free Home Delivery

on all orders

Pick up orders

from local bookshops