A multiscale strategy for first-principles virtual design of precipitation-hardened metallic alloys

2020 ◽  
Author(s):  
Javier LLorca
Keyword(s):  
First Principles ◽  
Metallic Alloys ◽  
Virtual Design

scholarly journals Opportunities and challenges for first-principles materials design and applications to Li battery materials

MRS Bulletin ◽  
2010 ◽  
Vol 35 (9) ◽  
pp. 693-701 ◽  
Author(s):  
Gerbrand Ceder
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Electrode Materials ◽  
Inorganic Compounds ◽  
Inorganic Materials ◽  
Massachusetts Institute Of Technology ◽  
Virtual Design ◽  
Li Battery ◽  
Institute Of Technology ◽  
The Impact

The idea of first-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of first-principles methods in the field of Li battery electrode materials will be demonstrated. A significant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel “designed” materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of first-principles methods.

Order and disorder in metallic alloys

1991 ◽  
Vol 334 (1635) ◽  
pp. 515-526 ◽  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metallic Alloys ◽  
Band Theory ◽  
Functional Theory ◽  
Atom Ratio ◽  
Order And Disorder ◽  
Self Consistent ◽  
Analogous Method ◽  
Powerful Group

Self-consistent ‘band theory’, based on density functional theory, is a useful approach to describing the electron glue which holds solids together. However, its powerful group theoretic and numerical techniques cannot be deployed for disordered states of matter. The self-consistent KKR-CPA is an analogous method which is able to deal with some of these interesting cases. In particular, we show how it describes random metallic alloys, treating all the classic Hume-Rothery factors: size-effect, electronegativity and electrons per atom ratio ( e:a ) on more or less equal footing and from first principles. Moreover, we use the KKR-CPA framework to analyse the instability of the disorder state to compositional ordering processes and hence provide a first principle description of the forces which drive order-disorder transformations.

The Electronic Structure And Phase Stabilities Of Metallic Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
B.L. Györffy ◽  
A. Barbieri ◽  
D.D. Jolnsoni ◽  
D.M. Nicholson ◽  
F.J. Pinski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Fermi Surface ◽  
First Principles ◽  
Fermi Liquid ◽  
Condensed Matter ◽  
Metallic Alloys ◽  
First Principles Calculations ◽  
Effective Interactions ◽  
Atomic Nuclei ◽  
Positively Charged

AbstractCondensed matter consists of positively charged atomic nuclei and the electron glue which holds them together. Although it is attractive to attempt to oilodl it by nentral atoms interacting via. relatively weak pairwise ‘effective interactions’ in genbreak down the predictive and inter;retative power of the analysis. Hence, there is no substitute to forging a parameter-free and quantitative theory of the complex degenerate Fermi liquid ‘glue’ to complement phenomenological calculations. Such theory is the general aim of ’first-principles’ calculations of the electronic structure. This talk will concern past present and future first-principles calculations relevant it the state of compositional order in metallic alloys. Special attention will be paid to phaase insta bilities induced by Fermi Surface effects.

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