Alloy Search and Predict

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Authors: D. J. M. King and A. G. McGregor
Email: daniel.miks AT live.com

How-To

    Alloys Search and Predict is an algorithm that performs calculations of enthalpy, entropy and ultimately alloy forming ability, for different element combinations and concentrations.
    There are three functionalities available on this website:

  1. Basic
    This function will allow the user to specify individual alloys in a text window. Up to 100 alloys can be specified with a maximum of 7 elements in each alloy.
  2. Range Search
    Use this function to search through a range of compositions of a single system. Specify a certain step size and every element will be varied to search through all of phase space.
  3. Advanced Search
    Include wildcard elements in your search to test for every different combination of elements on the periodic table. The concentration can also be varied according the a specified step size.
    Reading the output file
    After a successful calculation you will receive a .csv file. There will be 13 columns which correspond to the following values (not necessarily in this order):
  1. System: The alloy composition as specified in the input.
  2. delta: A measure of the difference in atomic radii between the constituent elements (unitless).
  3. Hmax: The maximum magnitude of the enthalpy of mixing for intermetallic/multiphase formation (kJ/mol).
  4. Hss: The enthalpy of mixing of the solid solution (kJ/mol).
  5. Hint: The enthalpy of mixing for the intermetallic compound denoted by the eleAB tag.
  6. VEC: Valence electrons per atom.
  7. eleAB: The binary mixture that yields the highest magnitude (Hmax).
  8. pTemp: The predicted precipitation/segregation temperature of eleAB (K).
  9. tMax: The maximum melting temperature of one of the elements within the alloy (K).
  10. tm: The theoretical melting temperature of the alloy (K).
  11. phi: The single phase solid solution forming ability (>= 1 will form a solid solution at tm) (unitless).
  12. smix: Configurational entropy (entropy of mixing) of the solid solution. (j/K/mol).
  13. Price: Estimated price (from Sigma-Aldrich) (USD/kg).
  14. Structure: Predicted structure.


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