PROGRAM SUMMARY
Title of program:
PHASECALC
Catalogue identifier:
ADRP
Ref. in CPC:
153(2003)227
Distribution format: tar gzip file
Operating system: Linux
Number of bits in a word:
64
Number of lines in distributed program, including test data, etc:
392
Keywords:
Phase equilibria, Semiconductors, Solid state physics, Other.
Programming language used: C
Computer:
PC .
Nature of physical problem:
Solid, liquid and solid+liquid phases for semiconductor compounds of the
type Bl-xAxC, where A, B and C are the constituent elements, are
commonly depicted in the form of pseudobinary phase diagrams. The
solidus and liquidus lines in these diagrams are calculated via the
equilibrium of free energies between like components in different
phases. This code uses the Stringfellow method [1], and a modification
to this method, to calculate the solidus and liquidus curves in these
phase diagrams using no experimental solidus or liquidus data.
Method of solution:
The code calculates the liquid and solid phase interaction parameters
and then, with mole fraction of liquid components fixed, uses the
Newton-Raphson method [2] to solve the non-linear system of free energy
equations for the temperature and mole fraction of solid.
References:
[1] G.B. Stringfellow, J. Phys. Chem. Solids, 33 (1972) 665.
[2] F.B. Hildebrand, Introduction to Numerical Analysis 2nd Ed., Dover
Publications, Mineola, N.Y., 1974.