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Materials Algorithms Project
Program Library

Program MAP_DATA_MTDATA_CAPILLARITY

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Provenance of Source Code

T.Sourmail,
Phase Transformations Group,
Department of Materials Science and Metallurgy,
University of Cambridge,
Cambridge, U.K.

The original data were from the SGTE (Scientific Group Thermodata Europe) databases included with MT-DATA,
National Physical Laboratory,
Teddington,
Middlesex,
TW11 0LW, U.K.

Data added: January 2002

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Purpose

To allow calculation of capillarity corrected equilibrium with thermodynamic calculation software such as MT-DATA.

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Two types of binary files are provided: .dbs and .inx files for direct use with MT-DATA. These data are replicated from the original databases, but a pressure dependency term has been added so that the MT-DATA user can increase the Gibbs energy of any of the precipitates by a given amounts.

The user should be aware that this pressure dependency terms are in no way real volumetric data. There only purpose is to allow the addition of 10^-6 J mol^-1 per Pascal. When using these database, a conventional calculation can be performed by setting the pressure to 1 Pa. If the Gibbs energy of, say, M23C6 is to be raised by 1000 J mol^-1, the pressure should be set to 10⁹ Pa.

Once the file map_data_mtdata_capillarity uncompressed, the directory databases contains the following files:

README
Contains detailed instructions on how to install the databases and set up MT-DATA to use them.
cementite.dbs and cementite.inx
Binary files (database and index) providing thermodynamic data for cementite.
m23c6.dbs and m23c6.inx
Binary files (database and index) providing thermodynamic data for M23C6.
hcpa3.dbs and hcpa3.inx
Binary files (database and index) providing thermodynamic data for HCP_A3
sub_p.dbs and sub_p.inx
Binary files (database and index) providing thermodynamic data for the following substances: NTi, CTi, NNb, CNb, C0.479Nb, C0.877Nb, C0.98Nb.
SUBDIRECTORY loa_files
Contains the plain text load files corresponding to the above binary files.