Computer program

Abstract: SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron diffraction data. Structure solution from powder diffraction data is supported by combining the charge-flipping algorithm with a histogram-matching procedure. SUPERFLIP is written in Fortran90 and is distributed as a source code and as precompiled binaries. It has been successfully compiled and tested on a variety of operating systems.

Abstract: Software for calculation of phase diagrams and thermodynamic properties have been developed since the 1970's. Software and computers have now developed to a level where such calculations can be used as tools for material and process development. In the present paper some of the latest software developments at Thermo-Calc Software are presented together with application examples. It is shown how advanced thermodynamic calculations have become more accessible since: - A more user-friendly windows version of Thermo-Calc, TCW, has been developed. - There is an increasing amount of thermodynamic databases for different materials available. - Thermo-Calc can be accessed from user-written software through several different programming interfaces are available which enables access to the thermodynamic software from a user-written software. Accurate data for thermodynamic properties and phase equilibria can then easily be incorporated into software written in e.g. C++, Matlab and FORTRAN. Thermo-Calc Software also produces DICTRA, a software for simulation of diffusion controlled phase transformations. Using DICTRA it is possible to simulate processes such as homogenization, carburising, microsegregation and coarsening in multicomponent alloys. The different models in the DICTRA software are briefly presented in the present paper together with some application examples.

Abstract: A computer program for simulating ground-water flow in three dimensions is presented. This report includes detailed explanations of physical and mathematical concepts on which the model is developed. Ground-water flow within the aquifer is simulated by using a block-centered finite-difference approach. The program is written in Fortran 77 and has a modular structure, which permits the addition of new packages to the program without modifying existing packages.