Materials Classifications¶
This section contains information about the different classification categories for materials within the platform. In a broad sense we consider crystalline structures to be materials with uniform repeating units of atoms (i.e. quartz crystal) and non-periodic structures to be considered as molecular structures, which consist of a smaller number of strongly bonded atoms. (i.e. methane)
Crystalline¶
Crystaline structures have atoms arranged in such a way that their structure can be broken down into smaller repeating units. These materials can be truncated down to a single unit or a smaller subset of units for modeling purposes.
Crystalline structures are denoted by a icon.
Example: Crystalline Silica
Also known as Quartz, Chemical Formula SiO2.
Quartz has a uniform distribution of repeating SiO2 units throughout its structure.
Non-Periodic¶
Non-periodic structures generally consist of a smaller number of atoms strongly bound together, i.e. molecular structures.
Non-Periodic structures are denoted by icons.
Example Methane (CH4)
A methane molecule consists of one carbon atom covalently bonded to four hydrogen atoms in a tetrahedral geometry. The H-C-H bond angles of methane are uniform at 109.5o. Each C-H bond has a uniform length of 1.09 Angstroms.
Crystaline and Non-Periodic Materials Sets¶
Materials Sets that consist of multiple structures grouped together for organizational purposes can be created for Crystaline and Non-periodic structures.
Example Materials Set of Non-Periodic Structures Describing a Reaction Trajectory
A materials set for a trajectory of non-periodic structures could be used to define a reaction path. Each structure within the set would represent a point along a bond forming and/or bond breaking reaction coordinate that describes the transformation of a reactant into an intermediate (or product).