Sign-In
Cart
Computational Materials Science: An Introduction, Second Edition
Hardcover
Technology & EngineeringChemistryPhysics
ISBN13: 9781498749732
Publisher: CRC Press
Published: Dec 1 2016
Pages: 376
Weight: 0.97
Height: 0.70 Width: 6.20 Depth: 9.20
Language: English
The book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics 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.
Also in
Chemistry
Everything Is Tuberculosis: The History and Persistence of Our Deadliest Infection
Green, John
Hardcover
The Iceman Inheritance: Prehistoric Sources of Western Man's Racism, Sexism and Aggression
Bradley, Michael
Paperback
5 Steps to a 5: AP Chemistry 2027: Practice AP Tests + AP Content Review + Digital Exams
Moore, John T.
Paperback
Princeton Review AP Chemistry Premium Prep, 28th Edition: 7 Practice Tests + Digital Practice Online + Content Review
The Princeton Review
Paperback
AP Chemistry Premium, 2027: Prep Book with 6 Practice Tests + Comprehensive Review + Online Practice
Jespersen, Neil D., PH. D.
Kerrigan, Pamela, PH. D.
Paperback
Liquid Rules: The Delightful and Dangerous Substances That Flow Through Our Lives
Miodownik, Mark
Paperback
Herbal Pharmacy: The Science and Magic of Preparing and Administering Plant Medicine
Bancroft, Betzy
Paperback
BioGeometry Signatures: Harmonizing the Body's Subtle Energy Exchange with the Environment
Karim Dr Sc, Ibrahim
Paperback
Princeton Review AP Chemistry Premium Prep, 27th Edition: 7 Practice Tests + Digital Practice Online + Content Review
The Princeton Review
Paperback
The Age of Alchemy: The Secret History of Chemistry from Ancient Magic to Modern Science
Chapman, Kit
Hardcover
The Flavor Matrix: The Art and Science of Pairing Common Ingredients to Create Extraordinary Dishes
Briscione, James
Parkhurst, Brooke
Hardcover
Stuff Matters: Exploring the Marvelous Materials That Shape Our Man-Made World
Miodownik, Mark
Paperback
Liquid Soapmaking: Tips, Techniques and Recipes for Creating All Manner of Liquid and Soft Soap Naturally!
Thompson, Jackie
Paperback
The Color of North: The Molecular Language of Proteins and the Future of Life
Rizk, Shahir S.
Fink, Maggie M.
Hardcover
Periodic Tales: A Cultural History of the Elements, from Arsenic to Zinc
Aldersey-Williams, Hugh
Paperback
The One Thing You Need to Know: The Simple Way to Understand the Most Important Ideas in Science
Chown, Marcus
Paperback
Sciencia: Mathematics, Physics, Chemistry, Biology, and Astronomy for All
Watkins, Matthew
Betts, Moff
Tweed, Matt
Hardcover
Science and Cooking: Physics Meets Food, from Homemade to Haute Cuisine
Brenner, Michael
Sörensen, Pia
Weitz, David
Hardcover
Schaum's Outline of College Chemistry: 1,340 Solved Problems + 23 Videos
Krieger, Peter
Epstein, Lawrence M.
Rosenberg, Jerome
Paperback
The Telomere Effect: A Revolutionary Approach to Living Younger, Healthier, Longer
Epel, Elissa
Blackburn, Elizabeth
Paperback
Reactions: An Illustrated Exploration of Elements, Molecules, and Change in the Universe
Gray, Theodore
Paperback
Elements: A Visual Exploration of Every Known Atom in the Universe, Book 1 of 3
Gray, Theodore
Hardcover
Physics and Chemistry Comic Book: Science Book for Kids Age 8-12 Comic Adventures & Fun Experiments
Bollino, Giulia
Paperback
Dopamina: Cómo Una Molécula Condiciona de Quién Nos Enamoramos, Con Quién Nos Acostamos, a Quién Votamos Y ... / The Molecule of More
Lieberman, Daniel Z.
Paperback
Reactions: An Illustrated Exploration of Elements, Molecules, and Change in the Universe, Book 3 of 3
Gray, Theodore
Hardcover
Exploring the World of Chemistry: From Ancient Metals to High-Speed Computers
Tiner, John Hudson
Paperback
Practice Makes Perfect Chemistry Review and Workbook, Second Edition
Hattori, Heather
DeWane, Marian
Paperback
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
Szabo, Attila
Ostlund, Neil S.
Paperback
The Science of Cleaning: Use the Power of Chemistry to Clean Smarter, Easier, and Safer-With Solutions for Every Kind of Dirt
Bressanini, Dario
Paperback
An Introduction to Error Analysis, Third Edition: The Study of Uncertainties in Physical Measurements
Taylor, John R.
Paperback
Schaum's Outline of Organic Chemistry, Sixth Edition
Meislich, Herbert
Nechamkin, Howard
Sharefkin, Jacob
Paperback
The Elements: An Illustrated History of the Periodic Table (100 Ponderables) Revised and Updated
Jackson, Tom
Hardcover
Revise IB: Biology Exam Practice Workbook - Higher Level (Second Edition)
Jaradat, Nadia
Bragg, Sarah
Paperback
Illustrated Guide to Home Chemistry Experiments: All Lab, No Lecture
Thompson, Robert Bruce
Paperback
Lippincott(r) Illustrated Reviews: Biochemistry
Abali, Emine Ercikan
Cline, Susan D.
Franklin, David S.
Paperback
Chemistry: Concepts and Problems, a Self-Teaching Guide
Post, Richard
Snyder, Chad
Houk, Clifford C.
Paperback
La Solución de Los Telómeros: Aprende a Vivir Sano Y Feliz / The Telomere Effect
Epel, Elissa
Blackburn, Elizabeth
Paperback
Schaum's Outline of General, Organic, and Biochemistry for Nursing and Allied Health
Blei, Ira
Odian, George
Paperback
Dmt Extraction Guide: A Step-by-Step Guide to Safely Extracting DMT from Natural Sources at Home
J. Pare, Adell
Paperback
Nature's Amazing Chemistry: Reflections on Its Complexity and Diversity
Freemantle, Michael
Hardcover
Balancing Chemical Equations Worksheets (Over 200 Reactions to Balance): Chemistry Essentials Practice Workbook with Answers
McMullen, Chris
Paperback
The Essential Guide to Peptides: Boost Strength, Speed Recovery, and Transform Your Body from Within
Williams, Mark
Paperback
Chemistry All-In-One for Dummies (+ Chapter Quizzes Online)
Hren, Christopher R.
Moore, John T.
Mikulecky, Peter J.
Paperback
Michael Faraday's The Chemical History of a Candle: With Guides to Lectures, Teaching Guides & Student Activities
DeCoste, Donald J.
Hammack, William S.
Paperback
The Science of Cooking: Understanding the Biology and Chemistry Behind Food and Cooking
Colabroy, Keri L.
Kelly, Brenda S.
Provost, Joseph J.
Paperback
Luminous Phenomena: A Story of Spontaneous Combustion, Phosphorescence and Other Cold Lights
Pentecost, Allan
Hardcover
The Rheology Handbook: For users of rotational and oscillatory rheometers
Mezger, Thomas G.
Hardcover
A Rainbow Palate: How Chemical Dyes Changed the West's Relationship with Food
Cobbold, Carolyn
Paperback
The Mystery of Life's Origin: The Continuing Controversy
Thaxton, Charles B.
Bradley, Walter L.
Olsen, Roger L.
Paperback