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

• Main Author: Richard Dronskowski (Ed.) (auth)
• Format: Electronic Book Chapter
• Language: English
• Published: MDPI - Multidisciplinary Digital Publishing Institute 2018
• Subjects: Chemistry; precipitates; stacking-fault energy; deformation mechanism; first principles; hydrogen embrittlement; high-manganese steels; density-functional theory; scale transfer; electronic-structure theory
• Online Access: DOAB: download the publication; DOAB: description of the publication

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 suit...