Evgenii B. Rudnyi
Blog http://blog.rudnyi.ru
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Parent Directory 06-Apr-2011 04:18 -
dat_bacu/ 06-Apr-2011 04:18 -
dat_bacuy/ 06-Apr-2011 04:18 -
dat_cuy/ 06-Apr-2011 04:18 -
reduce/ 06-Apr-2011 04:18 -
COPYING 06-Jan-2005 15:45 18k
FREE_LICENSE 06-Jan-2005 15:45 1k
bacu.cpp 05-Jan-2005 17:54 12k
bacuy.cpp 05-Jan-2005 17:52 16k
bacuy1.cpp 05-Jan-2005 17:52 9k
bacuy2.cpp 05-Jan-2005 17:53 13k
bin_td.cpp 05-Jan-2005 17:56 10k
bin_td.h 05-Jan-2005 17:56 3k
cuy.cpp 05-Jan-2005 17:55 25k
makefile 05-Jan-2005 14:21 1k
post_an.cpp 05-Jan-2005 17:56 9k
Copyright (C) 1994-1998 Evgenii Rudnyi, http://Evgenii.Rudnyi.Ru/
This software is a copyrighted work licensed under the terms,
described in the file "FREE_LICENSE".
Note that the license written as the code output concerns the binary.
The source code is covered by "FREE_LICENSE".
Use at your own risk.
This file is written in 2005.
Assessment of the Gibbs Energy of the Ternary System Ba-Cu-Y
============================================================
In the directory there are three applications using the varcomp
library made by me for papers [1] to [4]. I fixed the code and now
they can be compiled with gcc 3.3 on my Mac.
Directory reduce/ contains scripts made in Reduce to cope with the
expressions for the Gibbs energy. This is just for information.
1) Binary systems Ba-Cu and CuY
-------------------------------
Files:
bin_td.h and bin_td.cpp contain functions to describe the Gibbs energy
of a binary system under the polynomial model (see
reduce/dmixg_rk.red).
post_an.h contains function to postprocess results for a binary
system.
bacu.cpp is an application for the Ba-Cu system.
cuy.cpp is an application for the Cu-Y system.
dat_bacu/ contains the datafiles and listings for the Ba-Cu system.
dat_bacu/bacu.dat contains experimental data.
dat_bacu/bacu.set describes two runs ML and ML1 in [3]. ML is the
recommended solution in [1] and [3].
dat_bacu/bacu_e.dat and dat_bacu/bacu_x.dat are two auxiliary data
files for postprocessing.
dat_bacu/bacu.old.lst is the old listing from 1996.
dat_bacu/bacu.new.lst is the new listing obtained in 2005 on my Mac.
dat_bacu/run is script to run.
dat_cuy/ contains the datafiles and listings for the Cu-Y system. Its
structure similar to dat_bacu/.
dat_cuy/cuy.set describes two runs ML and ML1 in [3]. ML is the
recommended solution in [2] and [3].
2) The ternary system Ba-Cu-Y [5]
---------------------------------
Files:
bacuy.cpp, bacuy1.cpp and bacuy2.cpp contain an application ofr the
ternary Ba-Cu-Y system.
dat_bacuy/ contains the datafile and listings for the Ba-Cu-Y system.
dat_bacuy/bacuy.dat contains the experimental data.
dat_bacuy/bacuy.set describes several runs with different sets of
experimental results.
dat_bacuy/bacuy.old.lst is the old listing from 1995.
dat_bacuy/bacuy.new.lst is the new listing obtained on my Mac.
Old and new listings are similar. There is some difference in the
forth significant digit, presumbaly to different convergence settings
for ZXSSQ.
[1] E. B. Rudnyi. Thermodynamic assessment of the Ba-Cu system. Zh.
Fiz. Khim. 1996, v. 70, N 6, p. 986-990 (in Russian). Russ. J. Phys.
Chem. (English transl.), 1996, v. 70, N 6.
[2] E. B. Rudnyi. Thermodynamic assessment of the Cu-Y system. Zh.
Fiz. Khim. 1996, v. 70, N 6, p. 1007-1011 (in Russian). Russ. J. Phys.
Chem. (English transl.), 1996, v. 70, N 6.
[3] E. B. Rudnyi. Statistical model of systematic errors: An
assessment of the Ba-Cu and Cu-Y phase diagram. Chemometrics and
Intelligent Laboratory Systems, 1997, v. 36, p. 213-227.
[4] E. B. Rudnyi, G. F. Voronin. Thermodynamic assessment of the
ternary Ba-Cu-Y system. Direct optimization of the miscibility gap.
CALPHAD, 1996, v. 20, N 3, p. 297-305.