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First-Principles Approaches to Metals, Alloys, and Metallic Compounds

Current fundamental electronic-structure theory allows for the accurate prediction and characterization of elemental metals adopting any allotropic structure, intermetallic compounds, and other metal-rich phases. From an engineering perspective, there is a need for structural materials that are suitable for mechanical and civil engineering as well as energy production and conversion. While different microstructural features influence the macroscopic behaviour, quantum-mechanical simulation may enormously accelerate and guide the entire development process since atomistic modelling allows for the generation of structural models and the calculation of enthalpies and other free energies as a function of pressure and temperature

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Series Title
-
Call Number
622 FIR
Publisher
Basel : MDPI - Multidisciplinary Digital Publishing Institute.,
Collation
-
Language
English
ISBN/ISSN
978-3-03897-359-1
Classification
622
Content Type
text
Media Type
computer
Carrier Type
online resource
Edition
-
Subject(s)
Mining and Metallurgy --- Chemistry
Specific Detail Info
-
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Cataloger
YD
Source
-
Validator
maya
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