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Ab initio molecular dynamics and electronic structure theory revolutionized the field of realistic computer simulation of complicated molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure analysis. The book contains pseudo-code and program layout for common plane wave electronic structure codes, allowing newcomers to the field to learn commonly used program packages and enabling developers to extend and add new features in their code.
Source link: https://doi.org/10.1017/cbo9780511609633
Atom ordering in the liquid adjacent to a solid/liquid interface at temperatures above its nucleation temperature is referred to by Prenucleation. During liquidu2013metal processing and casting, Oxide particles, such as magnesia, spinel, and alumina, are inevitably present in the liquid. They may be able to serve as nucleation stations for future grain refinement. Utilizing ab initio molecular dynamics simulation software, we provide an overview of the latest findings on the prenucleation at M/oxide interfaces. In liquid light metals, we analyzed a wide variety of interfacial chemistry and discovered the growth of an ordered metal layer terminating the oxide substrates, such as MgO1 1 1, 0 1, MgAl2O31 1 and u03b3-Al2O31 1 1. To control the solidification processes, we suggest the modification of nucleation potency of the substrate surfaces by elemental segregation.
Source link: https://doi.org/10.3390/met12101618
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