PAULING FILE verifies / reveals 12 principles in materials
science supporting four cornerstones given by Nature
Chem.
Met. Alloys 6 (2013) 81-108
https://doi.org/10.30970/cma6.0269
Pierre VILLARS, Shuichi
IWATA
Here we outline four cornerstones given by Nature,
which on the one hand are responsible for the fact that we are confronted with
infinitely many chemical element combinations, on the other hand provide a
systematic framework of restraints. To support these four cornerstones,
statistical plots and materials-overview – governing factor maps were used.
This led to the establishment of twelve principles, which can be used in materials
design as restraints. The principles were verified or derived with the help of
the PAULING FILE, the most comprehensive inorganic
materials database, consisting of three interconnected parts:
structure-diffraction, constitution, and intrinsic physical properties. The
principles have general validity and provide a possibility to develop efficient
experimentation and calculation exploration strategies.
First cornerstone: Infinitely many chemical element combinations
i) Number of potential chemical element
combinations; ii) Number of potential compounds per chemical system and their stoichiometric ratios; iii) Number of potential prototypes
per potential compound.
Second cornerstone:
Core principle that defines compound formation
1) Compound-formation map principle; 2)
Number of chemical elements – atomic-environment type (AET)
correlation principle; 3) Active concentration range principle; 4) Stoichiometric ratio condition principle.
Third cornerstone: Core principle that defines ordering of chemical elements
within a structure type
5) Simplicity principle; 6) Symmetry
principle; 7) Atomic-environment type principle; 8) Chemical element ordering
principle.
Fourth
cornerstone: Core principle that links the position of chemical elements within
a structure type ↔ in the Periodic System
9) Prototype
– Periodic System correlation (chemistry) principle; 10) Structure stability map principle;
11) Generalized AET stability map principle;
12) Complete solid solution stability map principle.
Generalized
AET stability map PNmax vs. PNmin
/ PNmax, which is independent of the stoichiometry and the number
of chemical elements within an inorganic compound
(based on 65,000 inorganic compounds having a [central atom–coordinating atoms]–AET occurrence higher than 3).
Keywords
Database / Governing factors / Data
mining
/ Inorganic compounds / Intermetallic
compounds / Materials informatics