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Oxford Series on Materials Modelling

Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

Moriarty, Dr John A. (Visiting Scientist (retired) and Distinguished Member of the Technical Staff at Lawrence Livermore National Laboratory)

Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

Oxford Series on Materials Modelling

Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

Oxford Series on Materials Modelling: Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

 

The book spans the entire QBIP process from foundation in fundamental theory, to development and machine-learning optimization of accurate potentials for real materials, to the application of the potentials to materials modeling and simulation of structural, thermodynamic, defect and mechanical properties of important metals and alloys.


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Beschrijving Oxford Series on Materials Modelling: Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics.

In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.


ISBN
9780198822172
Pagina's
592
Verschenen
Serie
Oxford Series on Materials Modelling
NUR
910
Druk
1
Uitvoering
Hardback
Taal
Engels
Uitgever
OUP Oxford

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