Sunday May 22 Venue: Skogshem & Wijk, Lidingö 14:00 – 18:00 Registration (in Hotel Reception) 18:00 – 21:00 Welcome Reception (in Event Arena)
Monday May 23 (Event Arena) 08:40 OPENING Chairs: Malin Selleby, Anders Engström Session 1: CALPHAD Assessment and database development Chairs: Qing Chen, Nathalie Dupin 09:00 O1 Bengt Hallstedt Hybrid Calphad DFT modelling of the Mg–Al–Ca system 09:20 O2 Erwin Povoden-Karadeniz Revision of precipitate modeling for applied Calphad in high-alloy steel 09:40 O3 Jonas Lachmann Thermodynamics in the course of Nb3Sn formation 10:00 O4 Nicolás García Arango Applied Calphad for the deformation-induced formation of secondary precipitates in Al-base metal microalloyed by Cu, Sc and Y 10:20 O5 Lorenzo Fenocchio Development of a thermodynamic database for high temperature materials 10:40 Coffee-break (Café/bar) Session 2: CALPHAD Best practice Chairs: Zi-Kui Liu, Klaus Hack 11:10 O6 Ji-Cheng (JC) Zhao Which Experimental Datasets to Trust During CALPHAD Assessments of Phase Diagrams and Diffusion Coefficients? 11:30 O7 Jean-Marc Joubert Estimation of fcc Al specific heat above its melting point using a reverse Neumann-Kopp approach 11:50 O8 Bo Sundman Calphad - the science of extrapolations 12:10 O9 Suzana G. Fries The materials change but not the thermodynamics 12:30 Lunch (Dining) Session 3: Structural defects and chemical inhomogeneities Chairs: Marcel Sluiter, Benjamin Burton 14:00 O10 Jörg Neugebauer Constructing defect phase diagrams from ab initio calculations and CALPHAD concepts 14:20 O11 Moritz to Baben Including state-of-the-art physical understanding of thermal vacancies in Calphad models 14:40 O12 Tobias Spitaler On the thermodynamics of binary W-Ti and its nano-crystalline stability 15:00 O13 Mira Todorova Using ab-initio phase diagrams to rationalize the impact of experimental preparation routes on nanoparticle impurity content 15:20 Coffee-break (Café/bar) Session 4: Oxides Chairs: Alexander Pisch, Lina Kjellqvist 15:50 O14 Scott James McCormack In-Situ Phase Diagram Determination and Symmetry Decomposition of the HfO2-Ta2O5-TiO2-Temperature System Up to 3000 °C 16:10 O15 Shivani Gonde Thermodynamic modelling of NASICON sub-system ZrO2-SiO2-P2O5 16:30 O16 Chancel M. Moundounga 3rd generation modeling of the CaO-Al2O3 system 16:50 O17 Wahab Abdul Third-generation modelling of thermodynamic properties of cement clinkers. 18:00 Dinner (Dining) 19:30 21:30 Poster Session (Event Arena) FactSage student poster awards presented by Thermfact Ltd. and GTT Technologies
Tuesday May 24 (Event Arena) Session 5: Modelling and prediction of properties Chairs: Bengt Hallstedt, Erwin Povoden-Karadeniz 09:00 O18 Javier Jofre Insights on anharmonicity and self-consistency of a flexible quasi-harmonic-based approach for computational thermochemistry 09:20 O19 Li-Fang Zhu Melting properties from ab initio using efficient TOR-TILD approach: Applications to refractory metals V, W and V-W binary alloy 09:40 O20 Sufyan M. Shaikh Strategies to improve deformability of entropy stabilized refractory solid solutions 10:00 O21 Hai-Lin Chen CALPHAD modelling of electrical and thermal transport properties in metals and alloys 10:20 O22 Dimitra Spathara Study on the high temperature oxidation of single crystal Ni-based superalloys CMSX-4 and CMSX-10N 10:40 Coffee-break (Café/bar) Session 6: Additive Manufacturing Chairs: Wei Xiong, Bartek Kaplan 11:10 O23 Bonnie Hagen Using Calphad based tools to optimize alloys for Additive Manufacturing applications 11:30 O24 Karin Frisk Novel Alloys Designed for Laser Remelting by Computational Alloy Design 11:50 O25 Noah Sargent Design of Functionally Graded Steels Using CALPHAD and Experiments 12:10 O26 Chunhui Luo A robust thermal and microstructure modelling tool for Additive Manufacturing based on ICME approach 12:30 Lunch (Dining) Session 7: Pressure dependence Chairs: Suzana G. Fries, Mira Todorova 14:00 O27 Yuri Kirshon High-pressure high-temperature differential thermal analysis measurements in a 'Paris-Edinburgh' for solid and liquid metals 14:20 O28 Guy Makov Pressure dependence of binary phase diagrams: Experiments and thermodynamic modelling 14:40 O29 Byeong-Joo Lee Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study 15:00 O30 M. J. Kriegel Pressure dependent phase stabilities in the binary Ti–Fe system 15:20 Coffee-break (Café/bar) Session 8: Magnetism and elastic strain energy Chairs: Jörg Neugebauer, Moritz to Baben 15:50 O31 Fredrik Haglöf Calculation of finite temperature thermodynamic properties for metastable magnetic allotropes 16:10 O32 Tilmann Hickel Magneto-chemo-structural coupling during the diffusion to and phase transformation at grain boundaries in Fe-Mn alloys 16:30 O33 Qing Chen Modeling of Magnetic Contribution 16:50 O34 George Kaptay Equilibrium of strained coherent nano-particles in a solid matrix 18:00 Dinner (Dining) 20:00 CALPHAD Board meeting (Sal 5)
Wednesday May 25 (Event Arena) Session 9: Phase transformations Chairs: Ji-Cheng (JC) Zhao, George Kaptay 09:00 O35 Stephanie Lippmann Competitive solid-state reactions in multicomponent brass alloys 09:20 O36 Rutger Slooter Investigation of NbC proto-nuclei in steel 09:40 O37 Rainer Schmid-Fetzer Phase-transformation characteristics of dealloying on nanoscale 10:00 O38 Aurélie Jacob Exploring the formation mechanism of s phase in hyper duplex steels by in-situ experiments and computation 10:20 O39 John Ågren CALPHAD analysis of evaporation 10:40 Coffee-break (Café/bar) Session 10: Electronic materials Chairs: Jean-Marc Joubert, Scott James McCormack 11:10 O40 Andreas Leineweber Reconciling Crystallography, Thermodynamics and Transformation kinetics in Cu-rich NiAs/Ni2In-type Cu-Sn phases 11:30 O41 Benjamin Burton First principles study of the 2D Mo(S,Te)2 TMD alloy: in bulk; Adsorbed on an Al-terminated Sapphire; Between Layers of Graphene; and on Graphite. 11:50 O42 Ioana Nuta Gaseous phase thermodynamics for TaN thin films 12:10 O43 Silvana Tumminello Development of contacts for Mg2(Si,Sn)-based thermoelectric devices within a CALPHAD-based ICME framework 12:30 14:00 Lunch (Dining) 14:00 17:00 Social Tour – Boat trip in the archipelago 18:00 Outdoor dinner Sponsored by QuesTek Innovations 20:00 Young Calphadians (Event Arena) Sponsored by Sandvik Coromant
Thursday May 26 (Event Arena) Session 11: CALPHAD modelling for a sustainable world Chairs: John Ågren, Sten Wessman 09:00 O44 Jia Qi Experimental study and thermodynamic assessment of Li2CO3-K2CO3 09:20 O45 Xing Fangzhou CALPHAD-driven Design of Lithium Battery Cathodes – A Case Study in Li-Mn-O system 09:40 O46 Olga Fabrichnaya The development of thermodynamic database for modelling of Li recycling 10:00 O47 David Sedmidubský Phase equilibria in systems involving misfit layer cobaltites 10:20 O48 Sedi Bigdeli Towards building a computational platform for high-temperature corrosion of metallic materials using Calphad approach 10:40 Coffee-break (Café/bar) Session 12: 3rd generation models Chairs: Bo Sundman, Richard Otis 11:10 O49 Zhangting He Third generation of Calphad: from unary to higher-order systems 11:30 O50 Alexander Walnsch Development of a third generation CalPhaD database of Fe–Mn–Ti by applying advanced sublattice models for complex crystal structures 11:50 O51 Liangyan Hao Application of the third generation CALPHAD data and models in two binary systems: Ga-Ni and Mn-Ni 12:10 O52 Alexander Pisch 3rd generation modeling of the thermodynamic properties of oxides 12:30 Lunch (Dining) Session 13: Data mining/ML and uncertainty quantification Chairs: Byeong-Joo Lee, Sedi Bigdeli 14:00 O53 Jean-Claude Crivello Multi-component sigma-phase database built with the help of high-throughput DFT calculation and supervised machine learning 14:20 O54 Adam Krajewski Structure-Informed Prediction of Formation Energy and New Material Discovery Tools 14:40 O55 Qi-Jun Hong Design of high-melting-temperature materials via first principles and deep learning 15:00 O56 Brandon Bocklund A general approach for computing the residuals between CALPHAD models and phase diagram data 15:20 Coffee-break (Café/bar) Session: 14 Process simulation and life-time prediction Chairs: Rainer Schmid-Fetzer, Gabriele Cacciamani 15:50 O57 Willem Roos Geometric Acceleration of Complex Equilibrium Calculations for Integration in High-temperature Models 16:10 O58 André Costa e Silva Application of a Computational Thermodynamics “Effective Equilibrium Reaction Zone” (EERZ) Model to the Secondary Refining of Steels 16:30 O59 Werner Verdier Coupling a grand potential ternary phase field model to the thermodynamic landscape of the Na2O-SiO2-MoO3 nuclear glass 16:50 O60 Clément Introïni On the coupling of a CALPHAD database with a phase-field modeling of incipient melting and oxygen transport in nuclear fuel during power transients 19:00 Aperitif (Café/bar & Foajé) 20:00 Conference banquet (Event Arena) Sponsored by Jernkontoret
Friday May 27 (Wijken) Session 15: High Entropy Alloys Chairs: Hai-Lin Chen, Bonnie Hagen 09:00 O61 Ahmadreza Riyahi khorasgani Incorporation of CALPHAD method into continuum modelling of interdiffusion in HEAs 09:20 O62 Huahai Mao Thermodynamic database for high entropy alloys and its application on non-equilibrium phase transformations 09:40 O63 Alvise Miotti Bettanini Combined computational and experimental alloy design of High Entropy Alloys processed by additive manufacturing 10:00 O64 Marcel Sluiter Hydrogen in TiZrHfVNb high entropy alloys 10:20 O65 Wei Chen Data-Driven Design of High-entropy Alloys 10:40 Coffee-break ( Café/bar) Session 16: Thermodynamic theory, modelling and application Chairs: Andre Costa e Silva, Huahai Mao 11:10 O66 Zi-Kui Liu Zentropy 11:30 O67 Maryam Kazemzadeh-Atoufi Carburization and oxidation calculations of a Ni-Cr-Fe based high-temperature austenitic alloy and nucleation of austenite at the carbide transition front 11:50 O68 Haoxue Han A high throughput thermodynamic calculation workflow for ternary phase diagram: beyond three-dimensional reconstruction 12:10 O69 Wei Xiong Fundamental Issues Identified in Thermodynamic Database Development for Molten Salt Systems 12:30 Closing by Malin Selleby 12:30 14:00 Lunch (Dining)
We welcome more sponsors, please contact us if you are interested! info@calphad-conference.org or on the contact page. The sponsorship we obtained for the cancelled 2020 conference is gratefully acknowledged and will be used now. All CALPHAD XLIX Sponsors are acknowledged with thanks