How-To Guide
Alloy Search and Predict is an algorithm that performs calculations of enthalpy, entropy, and alloy-forming ability for different element combinations and concentrations.
Available Functionalities:
-
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.
- 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.
- 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 17 - 18 columns which correspond to the following values (not necessarily in this order):
| Variable | Description |
|---|---|
System | The alloy composition as specified in the input. |
delta | A measure of the difference in atomic radii between the constituent elements (unitless). |
Hmax | Maximum magnitude of the enthalpy of mixing for intermetallic/multiphase formation (kJ/mol). |
Hss | Enthalpy of mixing of the solid solution phase (kJ/mol). |
Hint | Enthalpy of mixing for the intermetallic compound represented by eleAB (kJ/mol). |
VEC | Valence electrons per atom in the alloy system. |
eleAB | Binary combination in the system that produces the highest magnitude of Hmax. |
DEMO_FW_Activity | Fusion neutron-induced activity of eleAB after 100 years of decay cooling following 2 full-power-year irradiation in a fusion DEMO first-wall (FW DEMO) environment (Bq/kg). |
DEMO_FW_MacroX | Total flux-weighted macroscopic cross-section for fusion neutrons (1–20 MeV) of eleAB in a FW DEMO reactor environment (1/cm). |
SFR_Activity | Fast neutron-induced activity of eleAB after 100 years of decay cooling following 2 full-power-year irradiation in a sodium-cooled fast reactor (SFR) environment (Bq/kg). |
SFR_MacroX | Total flux-weighted macroscopic cross-section for fast neutrons (100ev–2 MeV) of eleAB in a SFR environment (1/cm). |
PWR_Activity | Thermal neutron-induced activity of eleAB after 100 years of cooling under a pressurized water reactor (PWR) neutron spectrum (Bq/kg). |
PWR_MacroX | Absorption flux-weighted macroscopic cross-section for thermal neutrons (0.01 - 1.eV) of eleAB in PWR environment (1/cm). |
pTemp | Predicted precipitation/segregation temperature of eleAB (K). |
tMax | Maximum melting temperature among the constituent elements of the alloy (K). |
tm | Theoretical melting temperature of the alloy system (K). |
phi | Solid solution forming ability at tm; values ≥ 1 suggest single-phase formation (unitless). |
smix | Configurational (mixing) entropy of the solid solution (J/K/mol). |
Price | Estimated price of the alloy based on Sigma-Aldrich data (USD/kg). |
Structure | Predicted crystal structure of the alloy. |