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

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

Mining and Metallurgy --- Chemistry (General)

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

Richard Dronskowski (Ed.)

https://www.mdpi.com/books/pdfview/book/873

MDPI - Multidisciplinary Digital Publishing Institute

2018

Baihaqi

Creative Commons

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English

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