Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adrp_v1_0.tar.gz(11 Kbytes)
Manuscript Title: PHASECALC: a code for the calculation of pseudobinary phase diagrams using no adjustable parameters.
Authors: D.A. Barlow
Program title: PHASECALC
Catalogue identifier: ADRP_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 153(2003)227
Programming language: C.
Computer: PC.
Operating system: Linux.
Word size: 64
Keywords: Phase equilibria, Semiconductors, Solid state physics, Other.
Classification: 7.7.

Nature of 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.

Solution method:
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.

[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.