RadCluster
Graph-based cluster dynamics for irradiated materials
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Edge classes

Every edge of a Reaction Admissibility Graph belongs to exactly one of ten abstract classes. The classes are the members of the enumeration EdgeClass in edge_classes.py.

# Edge class Action
1 GROWTH same-polarity monomer absorption, \(n \to n+1\)
2 SHRINKAGE opposite-polarity monomer impingement, \(n \to n-1\)
3 DISSOCIATION thermal monomer emission, \(n \to n-1\)
4 RECOMBINATION cross-polarity monomer annihilation
5 ANNIHILATION cross-polarity binary (cluster-cluster) hyperedge
6 INTER_POPULATION \(p \to p'\) at fixed size and composition, for example loop-character conversion
7 SOLUTE_TRAPPING trapping and detrapping, \(c \to c \pm e_s\)
8 COALESCENCE same-polarity binary growth
9 SOURCE cascade injection, with no precursor vertex
10 SINK absorption at a fixed sink

Stoichiometric contract

Each class carries a fixed stoichiometric contract, which is stored as an EdgeClassSpec in the table EDGE_CLASS_SPEC. The contract states:

  • the number of precursor cluster vertices
  • the kinetic order of the reaction flux
  • whether the reaction consumes a same-polarity monomer from its pool
  • whether the edge crosses the two polarity layers
  • how the edge shifts the size, the population and the composition
  • whether the edge creates a vertex (SOURCE) or removes content to a fixed sink (SINK)

The function spec_of() returns the contract of a class.

Because the sign pattern of \(S_{ar}\) is structural, conservation of the signed defect content \(q = \chi n\) holds by construction for every intra-host reaction. It is not derived again for each material.

See also
Reaction Admissibility Graph, Graph walker