PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation
Source abstract
Abstract
The newly enhanced PANDAT, integrating PanEngine, PanOptimizer and PanPrecipitation, bridges thermodynamic calculation, property optimization, and kinetic simulation of multi-component systems based on CALPHAD (CALculation of PHAse Diagram) approach. This software package, in combination with thermodynamic/kinetic/thermo-physical databases, provides an integrated workspace for phase diagram calculation and materials property simulation of multi-component systems. The simulation results, which include thermodynamic, kinetic, thermo-physical properties, and microstructure related information, are critically needed in materials design, in the selection of parameters for fabrication steps such as heat treatment, prediction of performance, and failure analysis. In addition to the functionalities provided by PANDAT as a stand-alone program, its calculation/optimization engines (PanEngine, PanOptimizer and PanPrecipitation) are built as shared libraries and enable their integration with broader applications in the field of Materials Science and Engineering.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High Temperature Alloys and Creep · Metallurgical Processes and Thermodynamics · Intermetallics and Advanced Alloy Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (28)
Show source-provided references
1. The PANDAT software package and its applications10.1016/S0364-5916(02)00034-2 ↗
2. Calculating phase diagrams using PANDAT and PanEngine10.1007/s11837-003-0010-5 ↗
3. Thermo-Calc and DICTRA, Computational tools for materials science10.1016/S0364-5916(02)00037-8 ↗
4. Integrated computational materials engineering: A new paradigm for the global materials profession
5. Linking length scales via materials informatics
6. Materials infomatics
7. The compound energy formalism10.1016/S0925-8388(00)01481-X ↗
8. W. Cao, Application of the Cluster/Site Approximation to Calculation of Multicomponent Alloy Phase Diagrams and Coherent Interphase Energies, Materials Science and Engineering Department, University of Wisconsin - Madison, Madison, WI, 2006, p. 214
9. Application of the cluster/site approximation to the calculation of multicomponent alloy phase diagrams10.1016/j.actamat.2004.09.028 ↗
10. The cluster/site approximation for multicomponent solutions — A practical alternative to the cluster variation method10.1016/1359-6462(96)00198-4 ↗
11. Improved cluster-site approximation for the entropy of mixing in multicomponent solid solutions10.1103/PhysRevB.59.11221 ↗
12. 2002 · vol. 2
13. Application of the cluster/site approximation to fcc phases in Ni–Al–Cr system.10.1016/j.actamat.2005.05.016 ↗
14. Modeling of phase stability of the fcc phases in the Ni–Ir–Al system using the cluster/site approximation method coupling with first-principles calculations10.1016/j.actamat.2008.01.056 ↗
15. J. Zhu, C. Zhang, W. Cao, Y. Yang, F. Zhang, S.-L. Chen, D. Morgan, Y.A. Chang, Experimental investigation and thermodynamic modeling of the Ni–Al–Ru system, Acta Materialia, under review, 200810.1016/j.actamat.2008.09.007 ↗
16. J. Zhu, Y.A. Chang, Experimental investigation and thermodynamic modeling of the Ni–Al–Pt system, 2008 (in preparation)
17. Thermodynamic modeling of the Hf–Ti–Si ternary system10.1016/j.intermet.2006.05.002 ↗
18. Kinetics of precipitation in metastable binary alloys — theory and application to Cu–1.9at.%Ti and Ni–14at.%Al
19. Kinetics of nucleation in near-critical fluids10.1103/PhysRevA.21.948 ↗
20. Modelling the evolution of particle size distribution during nucleation, growth and coarsening10.1179/026708304225016725 ↗
21. Extension of the N-model to predict competing homogeneous and heterogeneous precipitation in Al–Sc alloys10.1016/S1359-6454(02)00540-2 ↗
22. On the potential for improving equilibrium thermodynamic databases with kinetic simulations10.1007/s11669-006-9003-8 ↗
23. Particle coarsening in binary and multicomponent alloys10.1016/0956-716X(94)90413-8 ↗
24. The kinetics of precipitation from supersaturated solid solutions10.1016/0022-3697(61)90054-3 ↗
25. Theorie der Alterung von Niederschlägen durch Umlösen (Ostwald-Reifung)
26. Nucleation and growth of γ′-precipitates in Ni–14 at.% Al10.1016/0001-6160(83)90163-3 ↗
27. HREM investigation of homogeneous decomposition in a Ni–12 at.% Al alloy10.1016/0956-7151(91)90133-L ↗
28. Modeling of microstructure and microsegregation in solidification of multi-component alloys10.1007/s11669-006-9011-8 ↗