PAULING FILE verifies / reveals 12 principles in materials science supporting four cornerstones given by Nature

 

Chem. Met. Alloys 6 (2013) 81-108

 

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 atomcoordinating atoms]AET occurrence higher than 3).

 

Keywords

Database / Governing factors / Data mining / Inorganic compounds / Intermetallic compounds / Materials informatics