PASCal Logo

A web tool for Principal Axis Strain Calculations

version: v2.2.0

Source code Documentation

Options

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Data type:
Pressure-induced phase transition: Pressure only. Used if the phase has a phase transition between ambient pressure and the first data point.
Chebyshev polynomial fitting for electrochemical data: Electrochemical data only. Controls the maximum degree of the polynomial used to fit the strain and volume data.
Advanced options: Finite strains are more appropriate for large strains. The derivation of the Birch-Murnaghan EoS uses finite Eulerian strain.
Non-ambient lattice parameters:One phase only
T/P/qK, GPa or mAhg-1
   σ (T/P/q)K, GPa or mAhg-1
  
aÅ
  
bÅ
  
cÅ
  
αº
  
βº
  
γº

Developed by Monthakan Lertkiattrakul and Matthew Cliffe at the University of Nottingham, with contributions from Matthew Evans, based off the original version developed by Matthew Cliffe and Andrew Goodwin at the University of Oxford. The code and further information is available on GitHub at MJCliffe/PASCal, and bugs, errors or feature requests can also be submitted. Additional comments please email Matthew.Cliffe[at]nottingham.ac.uk
Please cite Lertkiattrakul et al., PASCal Python: Principal Axis Strain Calculator, JOSS (2023). For more background and methods, please cite M.J. Cliffe and A.L. Goodwin, J. Appl. Cryst. (2012). 45, 1321-1329. The preprint is available at arXiv:1204.3007.