- Email: [email protected]
The Ringberg workshop 2005 on Thermodynamic Modeling and First-Principles Calculations
Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 2–3 www.elsevier.com/locate/calphad
Editorial
The Ringberg workshop 2005 on Thermodynamic Modeling and First-Principles Calculations
From 6 to 12 March 2005 an international workshop on Thermodynamic Modeling and First-Principles Calculations was organized. It was the fifth of a series of workshops on computational thermodynamics held at Ringberg Castle, Tegernsee, Germany, the meeting place of the Max Planck Society in the years 1995, 1996, 1997, and 1999. During the previous workshops, the thermodynamic treatment of pure elements and substances and the modeling of solution phases, both alloys and ceramics, were important topics. Additionally, the use of computational thermodynamics, especially the CALPHAD approach, for industrial applications was discussed extensively. The aim of the Ringberg workshops is to support the development of consistent and compatible thermodynamic databases by working out internationally accepted rules and recommendations for modeling. An interdisciplinary approach is given priority by the collaboration of chemists, materials scientists and physicists. The proceedings of the first four workshops are published in CALPHAD Journals 19 (4) 1995, 21 (2) 1997, 24 (1) 2000 and Zeitschrift f¨ur Metallkunde 92 (6) 2001, respectively. The Ringberg workshop in March 2005 was focused on discussing, developing and applying thermodynamic models for solution phases with different types of bonding (metallic, covalent, or ionic), while updating the results and recommendations of the previous workshops related to the modeling of solutions and their end-members in view of the recent achievements with a strong emphasis on joining efforts of groups doing first-principles quantum mechanical calculations and those performing CALPHAD assessments. Another important discussion topic was the applications of computational thermodynamics. The workshop was organized in the traditional and proven way of the Ringberg meetings on thermodynamic modeling. Five topics were selected to be discussed within five small working groups (group leaders in parentheses): 1. Interface between quantum mechanical-based approach, experiments and CALPHAD methodology. Ab initio calculations of enthalpies, bulk modulus and entropies of c 2006 Elsevier Ltd. All rights reserved. 0364-5916/$ - see front matter doi:10.1016/j.calphad.2006.02.003
2.
3. 4.
5.
end-members. Estimation of surface energies and diffusion in crystalline solids. (P. Turchi) Thermodynamic models for crystalline phases. Composition dependent models for volume, bulk modulus and thermal expansion. (B. Hallstedt) Thermodynamic models for multicomponent liquids and other non-crystalline phases. (A. Dinsdale) Assessment techniques, database design and software facilities for thermodynamics and diffusion. (R. SchmidFetzer) Simulation of phase transformations including nucleation, solidification and microstructure evolution and other applications of computational thermodynamics. (A. Costa e Silva).
As the workshop approached, the selected group leaders had already defined general directions of discussions and invited group members to prepare and present specific subtopics. They also organized the group work during the meeting and the preparations of final reports. A number of keynote lectures were arranged in order to introduce the workshop participants to the current state of research. The workshop group discussions were stimulating, lively and sometimes controversial, but at the end, the successful results were the joint reports discussed in the plenary sessions and supported by all members. Four of five reports follow this preface and we hope that the results presented will contribute significantly to the efficient development and use of thermodynamic calculations. The initial idea and a substantial part of the funding for this workshop came from the Scientific Group Thermodata Europe (SGTE). The organizers also acknowledge the financial support of the Max-Planck-Gesellschaft (MPG) and the Deutsche Forschungsgemeinschaft (DFG) as well as of the ErnstRudolf-Schl¨ossmann-Stiftung. The technical management of the workshop was in hands of Ms. M. Henschke. The Ringberg Castle team around A. H¨ormann provided excellent “castle atmosphere” and food.
Editorial / Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 2–3
3
List of Participants Igor A. Abrikosov ˚ John Agren Fritz Aldinger David Andersson Benjamin Burton Maria Cancarevic Pierre-Yves Chevalier Maria-Teresa Clavaguera-Mora Andre Costa e Silva Sergei Decterov Alan Dinsdale Dejan Djurovic Nathalie Dupin Luiz Taden Fernandes Eleno Olga Fabrichnaya Suzana Fries Jerzy Golczewski Tomas Gomez-Acebo G¨oran Grimvall A. Nicholas Grundy Bengt Hallstedt Mats Hillert Lars H¨oglund Ursula Kattner Larry Kaufman Pavel Korzhavyi Byeong-Joo Lee Zi-Kui Liu Hans Leo Lukas Dmitri V. Malakhov V. Rao Manga Torsten Markus Peter Miodownik Munekazu Ohno Alexander Pisch Rainer Schmid-Fetzer Julius C. Schuster Andrew Scott Hans J. Seifert Nuri Solak Bo Sundman Patrice Turchi Chong Wang Andy Watson Leszek Zabdyr Wenqing Zhang Matvei Zinkevich
IFM, Link¨opings University, Link¨opings, Sweden Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden National Institute of Standards and Technology (NIST), Gaithersburg, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Thermodynamique et Materiaux, Thermodata/INPG/CNRS, Saint Martin d’H`eres, France Dept. Fisica, Universitat Autonoma de Barcelona, Bellaterra, Spain EEIMVR-UFF, Rio de Janeiro, Brazil ´ Ecole Polytechnique de Montr´eal, CRCT, Montr´eal, Canada National Physical Laboratory, Teddington, Middlesex, UK Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Calcul Thermodynamique, Orcet, France Max-Planck-Institut f¨ur Eisenforschung, D¨usseldorf, Germany Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Access e.V., Aachen, Germany Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany CEIT - Dept. Materials Science & Eng., San Sebastian, Spain Theory of Materials, Royal Institute of Technology, Stockholm, Sweden Nonmetallic Materials, ETH, Z¨urich, Switzerland Materials Chemistry, RWTH Aachen, Aachen, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden National Institute of Standards and Technology (NIST), Gaithersburg, USA MIT, Brookline, USA Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Dept. of Materials Science and Engineering, Pohang University of Science & Technology, Korea Dept. of Materials Science and Engineering, The Pennsylvania State University, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Dept. of Materials Science and Engineering, McMaster University, Hamilton, Canada Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Institut f¨ur Werkstoffe und Verfahren der Energietechnik 2 (IWV-2), J¨ulich, Germany Surrey Technology Centre, Guildford, UK Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld, Germany LTPCM - ENSEEG, St. Martin D’Heres, France Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld, Germany Institut f¨ur physikalische Chemie, Universit¨at Wien, Wien, Austria Institute for Materials Research, University of Leeds, Leeds, UK Department of Materials Science and Engineering, University of Florida, Gainesville, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Chemistry & Materials Science Dept., Lawrence Livermore National Laboratory, Livermore, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Institute for Materials Research, The University of Leeds, Leeds, UK Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Krakow, Poland Shanghai Instiute of Ceramics, Chinese Academy of Sciences, Shanghai, China Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany
M. Zinkevich F. Aldinger Max-Planck-Institut fuer Metallforschung, Stuttgart, Germany E-mail address: [email protected] (M. Zinkevich).
B. Sundman Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Available online 20 March 2006
Editorial
The Ringberg workshop 2005 on Thermodynamic Modeling and First-Principles Calculations
From 6 to 12 March 2005 an international workshop on Thermodynamic Modeling and First-Principles Calculations was organized. It was the fifth of a series of workshops on computational thermodynamics held at Ringberg Castle, Tegernsee, Germany, the meeting place of the Max Planck Society in the years 1995, 1996, 1997, and 1999. During the previous workshops, the thermodynamic treatment of pure elements and substances and the modeling of solution phases, both alloys and ceramics, were important topics. Additionally, the use of computational thermodynamics, especially the CALPHAD approach, for industrial applications was discussed extensively. The aim of the Ringberg workshops is to support the development of consistent and compatible thermodynamic databases by working out internationally accepted rules and recommendations for modeling. An interdisciplinary approach is given priority by the collaboration of chemists, materials scientists and physicists. The proceedings of the first four workshops are published in CALPHAD Journals 19 (4) 1995, 21 (2) 1997, 24 (1) 2000 and Zeitschrift f¨ur Metallkunde 92 (6) 2001, respectively. The Ringberg workshop in March 2005 was focused on discussing, developing and applying thermodynamic models for solution phases with different types of bonding (metallic, covalent, or ionic), while updating the results and recommendations of the previous workshops related to the modeling of solutions and their end-members in view of the recent achievements with a strong emphasis on joining efforts of groups doing first-principles quantum mechanical calculations and those performing CALPHAD assessments. Another important discussion topic was the applications of computational thermodynamics. The workshop was organized in the traditional and proven way of the Ringberg meetings on thermodynamic modeling. Five topics were selected to be discussed within five small working groups (group leaders in parentheses): 1. Interface between quantum mechanical-based approach, experiments and CALPHAD methodology. Ab initio calculations of enthalpies, bulk modulus and entropies of c 2006 Elsevier Ltd. All rights reserved. 0364-5916/$ - see front matter doi:10.1016/j.calphad.2006.02.003
2.
3. 4.
5.
end-members. Estimation of surface energies and diffusion in crystalline solids. (P. Turchi) Thermodynamic models for crystalline phases. Composition dependent models for volume, bulk modulus and thermal expansion. (B. Hallstedt) Thermodynamic models for multicomponent liquids and other non-crystalline phases. (A. Dinsdale) Assessment techniques, database design and software facilities for thermodynamics and diffusion. (R. SchmidFetzer) Simulation of phase transformations including nucleation, solidification and microstructure evolution and other applications of computational thermodynamics. (A. Costa e Silva).
As the workshop approached, the selected group leaders had already defined general directions of discussions and invited group members to prepare and present specific subtopics. They also organized the group work during the meeting and the preparations of final reports. A number of keynote lectures were arranged in order to introduce the workshop participants to the current state of research. The workshop group discussions were stimulating, lively and sometimes controversial, but at the end, the successful results were the joint reports discussed in the plenary sessions and supported by all members. Four of five reports follow this preface and we hope that the results presented will contribute significantly to the efficient development and use of thermodynamic calculations. The initial idea and a substantial part of the funding for this workshop came from the Scientific Group Thermodata Europe (SGTE). The organizers also acknowledge the financial support of the Max-Planck-Gesellschaft (MPG) and the Deutsche Forschungsgemeinschaft (DFG) as well as of the ErnstRudolf-Schl¨ossmann-Stiftung. The technical management of the workshop was in hands of Ms. M. Henschke. The Ringberg Castle team around A. H¨ormann provided excellent “castle atmosphere” and food.
Editorial / Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 2–3
3
List of Participants Igor A. Abrikosov ˚ John Agren Fritz Aldinger David Andersson Benjamin Burton Maria Cancarevic Pierre-Yves Chevalier Maria-Teresa Clavaguera-Mora Andre Costa e Silva Sergei Decterov Alan Dinsdale Dejan Djurovic Nathalie Dupin Luiz Taden Fernandes Eleno Olga Fabrichnaya Suzana Fries Jerzy Golczewski Tomas Gomez-Acebo G¨oran Grimvall A. Nicholas Grundy Bengt Hallstedt Mats Hillert Lars H¨oglund Ursula Kattner Larry Kaufman Pavel Korzhavyi Byeong-Joo Lee Zi-Kui Liu Hans Leo Lukas Dmitri V. Malakhov V. Rao Manga Torsten Markus Peter Miodownik Munekazu Ohno Alexander Pisch Rainer Schmid-Fetzer Julius C. Schuster Andrew Scott Hans J. Seifert Nuri Solak Bo Sundman Patrice Turchi Chong Wang Andy Watson Leszek Zabdyr Wenqing Zhang Matvei Zinkevich
IFM, Link¨opings University, Link¨opings, Sweden Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden National Institute of Standards and Technology (NIST), Gaithersburg, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Thermodynamique et Materiaux, Thermodata/INPG/CNRS, Saint Martin d’H`eres, France Dept. Fisica, Universitat Autonoma de Barcelona, Bellaterra, Spain EEIMVR-UFF, Rio de Janeiro, Brazil ´ Ecole Polytechnique de Montr´eal, CRCT, Montr´eal, Canada National Physical Laboratory, Teddington, Middlesex, UK Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Calcul Thermodynamique, Orcet, France Max-Planck-Institut f¨ur Eisenforschung, D¨usseldorf, Germany Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Access e.V., Aachen, Germany Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany CEIT - Dept. Materials Science & Eng., San Sebastian, Spain Theory of Materials, Royal Institute of Technology, Stockholm, Sweden Nonmetallic Materials, ETH, Z¨urich, Switzerland Materials Chemistry, RWTH Aachen, Aachen, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden National Institute of Standards and Technology (NIST), Gaithersburg, USA MIT, Brookline, USA Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Dept. of Materials Science and Engineering, Pohang University of Science & Technology, Korea Dept. of Materials Science and Engineering, The Pennsylvania State University, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Dept. of Materials Science and Engineering, McMaster University, Hamilton, Canada Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Institut f¨ur Werkstoffe und Verfahren der Energietechnik 2 (IWV-2), J¨ulich, Germany Surrey Technology Centre, Guildford, UK Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld, Germany LTPCM - ENSEEG, St. Martin D’Heres, France Institute of Metallurgy, Clausthal University of Technology, Clausthal-Zellerfeld, Germany Institut f¨ur physikalische Chemie, Universit¨at Wien, Wien, Austria Institute for Materials Research, University of Leeds, Leeds, UK Department of Materials Science and Engineering, University of Florida, Gainesville, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Chemistry & Materials Science Dept., Lawrence Livermore National Laboratory, Livermore, USA Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany Institute for Materials Research, The University of Leeds, Leeds, UK Institute of Metallurgy and Materials Science, Polish Academy of Sciences, Krakow, Poland Shanghai Instiute of Ceramics, Chinese Academy of Sciences, Shanghai, China Max-Planck-Institut f¨ur Metallforschung, Stuttgart, Germany
M. Zinkevich F. Aldinger Max-Planck-Institut fuer Metallforschung, Stuttgart, Germany E-mail address: [email protected] (M. Zinkevich).
B. Sundman Materials Science and Engineering, Royal Institute of Technology (KTH), Stockholm, Sweden Available online 20 March 2006