Item description for Computational Materials Design (Springer Series in Materials Science) by Tetsuya Saito...
Computational Materials Design consists of ten chapters outlining a wide range of materials design technologies from first-principle calculations to continuum mechanics, with successful applications to materials design and development. Each theory is explained from the point of view of a relevant technology. Thus the reader can understand the outline of each theory and the effectiveness of computational approaches in terms of materials phenomena as well as materials design and development.
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Est. Packaging Dimensions: Length: 9.53" Width: 6.38" Height: 0.9" Weight: 1.29 lbs.
Release Date Aug 27, 1999
ISBN 354064377X ISBN13 9783540643777
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Reviews - What do customers think about Computational Materials Design (Springer Series in Materials Science)?
Not worth the money or the time to read it Feb 17, 2005
The goal of this book is to show how computer modelling can be used to aid the design and selection of materials for different applications in science and engineering. These include designing of metal alloys for structural applications, designing compounds to obtain specific magnetic properties, modeling radiation damage of different materials, and calculating phase diagrams of ternary mixtures. The different modeling techniques covered include total energy ab initio calculations, molecular dynamics, finite element analysis, and thermodynamic modeling using the CALPHAD approach.
The book is laid out in chapters, with each chapter written by a distinct group of authors showcasing a distinct way computer modeling is used to aid in materials design. Therefore, the book is example-driven, with a lot of references to industrial and academic publications. The book's goal is noble, and worth the cause, but the book itself has numerous shortcomings which I list below.
1. Modeling of real phenomena and processes requires an accounting of finite temperature affects. These effects can be explicitly included in the model itself, or data obtained from the model can by corrected for the exclusion of temperature effects. This is extremely important since many properties are temperature dependent / activated. This book consistently failed to address this issue in a quantitative sense. Yes, rate equations and other temperature-dependent formulas are included in the appropriate spaces, but there is minimal mention of how temperature affects are incorporated into a simulation.
2. Size effects are barely mentioned. Calculations of bulk properties of perfect (elemental or stoichiometric compoud) crystals represent the only case where size convergence is not needed. For all other systems, whether it be alloys, free surfaces, interfaces, or thin films, there needs to be convergence of some property (energy/atom, force, etc..) with respect to the size of the system. This is generally missing from the examples given in the text, which is especially disconcerting seeing that the book is example-driven.
3. Comparison of different methodologies. There are various methodologies available to model a given structure or phenomena. For example, to determine the vacancy formation energy in bulk aluminum, one could use DFT with the LDA/GGA, the embedded atom method, Green's functions, lattice Monte Carlo, etc... These different methods differ in their computational cost, precision, accuracy, and robustness. Specfically, different methods come closer to reproducing electron behavior and hence bonding. The different chapters in this book generally failed to give a thorough explanation of why a specific method was used over others, and what are the limitations inherent to that method. This is especially important if the model is being used to select materials for applications.
4. Clarification of precision, accuracy, and applicability. In the chapter on designing metal alloys, atom-atom interactions between different elements were calculated using Lennard - Jones potentials! Any good modeler can tell you that Lennard - Jones potentials should only be used for modeling noble gas solids, and maybe ionic solids. LJ potentials should never be used to model metallic systems, especially alloys. These examples should have been examined using DFT + LDA/GGA, or maybe EAM / EMT at worst. This book was published in 1999, so the examples included in it were probably worked out over the previous 5 years. Computing hardware and software had advanced far enough by the early 1990s for the relevant authors to do their modeling at a higher level than LJ potentials.
5. Lack of simulation details. The book was heavy on the science and the simulation results, but lacking on the simulation procedure. This is a big no-no. Experiment or simulation, the accompanying write-up should be detailed enough for somebody else to reproduce the results. I do not think anyone can reproduce the results given in this book using only this book and the references given herein.
Overall, the aim of this book was good, and the mix of topics was diverse and appealing to a wide audience. But the treatment of the subject matter was horrendous. I advise against buying or reading this book.