Computational Materials Science 2nd Edition


  Format: Downloadable ZIP File

  Resource Type: Test bank

  Duration: Unlimited downloads

  Delivery: Instant Download

The Computational Materials Science 2nd Edition delves into the world of computational science, offering tools and methods to tackle materials science issues using molecular dynamics (MD) and first-principles methods. This updated edition goes beyond the basics of density functional theory (DFT) and explores its evolution towards more accurate models like GGA+U and hybrid-functional methods. It includes 14 new worked examples across various software programs such as LAMMPS, Quantum Espresso, VASP, and MedeA-VASP.

Some of the new examples featured in this edition cover a wide range of topics, including the computation of stress-strain behavior of Si-CNT composite, mean-squared displacement of ZrO2-Y2O3, band structure and phonon spectra of silicon, and the Mo-S battery system. The book also discusses cost-effective methods that were once considered too expensive, along with post-processed results using tools like VESTA, VMD, VTST, and MedeA.

ISBN Information

  • ISBN-10: 1498749739
  • ISBN-13: 978-1498749732

For those interested in delving deeper into computational materials science and understanding the latest advancements in the field, this 2nd edition serves as a valuable resource.


What are the key topics covered in the book?

The book covers the fundamentals of computational materials science, density functional theory, molecular dynamics, and various examples and case studies using different software programs.

Is this book suitable for beginners in the field of computational materials science?

While it may have some advanced topics, the book can still be beneficial for beginners as it provides clear explanations and examples to help understand the concepts.

Are there any practical examples included in the book?

Yes, the book includes 14 new worked examples that demonstrate the applications of computational methods in materials science.


The Computational Materials Science 2nd Edition offers a comprehensive overview of computational methods in materials science, catering to both beginners and advanced researchers in the field. With its updated content and practical examples, this edition is a valuable resource for those looking to enhance their understanding of computational materials science.

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