Venue: Skogshem & Wijk, Lidingö
14:00 – 18:00
Registration
(in Hotel Reception)
18:00 – 21:00
Welcome Reception
(in Event Arena)
08:40
OPENING
Chairs:
Malin Selleby, Anders Engström
Session 1:
CALPHAD Assessment and database development
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
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
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
Session 4:
Oxides
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
Session 5:
Modelling and prediction of properties
Bengt Hallstedt, Erwin Povoden-Karadeniz
O18
Javier
Jofre
Insights on anharmonicity and self-consistency of a flexible quasi-harmonic-based approach for computational thermochemistry
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
O20
Sufyan M.
Shaikh
Strategies to improve deformability of entropy stabilized refractory solid solutions
O21
Hai-Lin
Chen
CALPHAD modelling of electrical and thermal transport properties in metals and alloys
O22
Dimitra
Spathara
Study on the high temperature oxidation of single crystal Ni-based superalloys CMSX-4 and CMSX-10N
Session 6:
Additive Manufacturing
Wei Xiong, Bartek Kaplan
O23
Bonnie
Hagen
Using Calphad based tools to optimize alloys for Additive Manufacturing applications
O24
Karin
Frisk
Novel Alloys Designed for Laser Remelting by Computational Alloy Design
O25
Noah
Sargent
Design of Functionally Graded Steels Using CALPHAD and Experiments
O26
Chunhui
Luo
A robust thermal and microstructure modelling tool for Additive Manufacturing based on ICME approach
Session 7:
Pressure dependence
Suzana G. Fries, Mira Todorova
O27
Yuri
Kirshon
High-pressure high-temperature differential thermal analysis measurements in a 'Paris-Edinburgh' for solid and liquid metals
O28
Guy
Makov
Pressure dependence of binary phase diagrams: Experiments and thermodynamic modelling
O29
Byeong-Joo
Lee
Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study
O30
M. J.
Kriegel
Pressure dependent phase stabilities in the binary Ti–Fe system
Session 8:
Magnetism and elastic strain energy
Jörg Neugebauer, Moritz to Baben
O31
Fredrik
Haglöf
Calculation of finite temperature thermodynamic properties for metastable magnetic allotropes
O32
Tilmann
Hickel
Magneto-chemo-structural coupling during the diffusion to and phase transformation at grain boundaries in Fe-Mn alloys
O33
Qing
Modeling of Magnetic Contribution
O34
George
Kaptay
Equilibrium of strained coherent nano-particles in a solid matrix
20:00
CALPHAD Board meeting (Sal 5)
Session 9:
Phase transformations
Ji-Cheng (JC) Zhao, George Kaptay
O35
Stephanie
Lippmann
Competitive solid-state reactions in multicomponent brass alloys
O36
Rutger
Slooter
Investigation of NbC proto-nuclei in steel
O37
Rainer
Schmid-Fetzer
Phase-transformation characteristics of dealloying on nanoscale
O38
Aurélie
Jacob
Exploring the formation mechanism of s phase in hyper duplex steels by in-situ experiments and computation
O39
John
Ågren
CALPHAD analysis of evaporation
Session 10:
Electronic materials
Jean-Marc Joubert, Scott James McCormack
O40
Andreas
Leineweber
Reconciling Crystallography, Thermodynamics and Transformation kinetics in Cu-rich NiAs/Ni2In-type Cu-Sn phases
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.
O42
Ioana
Nuta
Gaseous phase thermodynamics for TaN thin films
O43
Silvana
Tumminello
Development of contacts for Mg2(Si,Sn)-based thermoelectric devices within a CALPHAD-based ICME framework
17:00
Social Tour – Boat trip in the archipelago
Outdoor dinner
Sponsored by QuesTek Innovations
Young Calphadians (Event Arena)
Sponsored by Sandvik Coromant
Session 11:
CALPHAD modelling for a sustainable world
John Ågren, Sten Wessman
O44
Jia
Qi
Experimental study and thermodynamic assessment of Li2CO3-K2CO3
O45
Xing
Fangzhou
CALPHAD-driven Design of Lithium Battery Cathodes – A Case Study in Li-Mn-O system
O46
Olga
Fabrichnaya
The development of thermodynamic database for modelling of Li recycling
O47
David
Sedmidubský
Phase equilibria in systems involving misfit layer cobaltites
O48
Sedi
Bigdeli
Towards building a computational platform for high-temperature corrosion of metallic materials using Calphad approach
Session 12:
3rd generation models
Bo Sundman, Richard Otis
O49
Zhangting
He
Third generation of Calphad: from unary to higher-order systems
O50
Alexander
Walnsch
Development of a third generation CalPhaD database of Fe–Mn–Ti by applying advanced sublattice models for complex crystal structures
O51
Liangyan
Hao
Application of the third generation CALPHAD data and models in two binary systems: Ga-Ni and Mn-Ni
O52
Pisch
3rd generation modeling of the thermodynamic properties of oxides
Session 13:
Data mining/ML and uncertainty quantification
Byeong-Joo Lee, Sedi Bigdeli
O53
Jean-Claude
Crivello
Multi-component sigma-phase database built with the help of high-throughput DFT calculation and supervised machine learning
O54
Adam
Krajewski
Structure-Informed Prediction of Formation Energy and New Material Discovery Tools
O55
Qi-Jun
Hong
Design of high-melting-temperature materials via first principles and deep learning
O56
Brandon
Bocklund
A general approach for computing the residuals between CALPHAD models and phase diagram data
Session: 14
Process simulation and life-time prediction
Rainer Schmid-Fetzer, Gabriele Cacciamani
O57
Willem
Roos
Geometric Acceleration of Complex Equilibrium Calculations for Integration in High-temperature Models
O58
André
Costa e Silva
Application of a Computational Thermodynamics “Effective Equilibrium Reaction Zone” (EERZ) Model to the Secondary Refining of Steels
O59
Werner
Verdier
Coupling a grand potential ternary phase field model to the thermodynamic landscape of the Na2O-SiO2-MoO3 nuclear glass
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)
Conference banquet (Event Arena)
Sponsored by Jernkontoret
Session 15:
High Entropy Alloys
Hai-Lin Chen, Bonnie Hagen
O61
Ahmadreza
Riyahi khorasgani
Incorporation of CALPHAD method into continuum modelling of interdiffusion in HEAs
O62
Huahai
Mao
Thermodynamic database for high entropy alloys and its application on non-equilibrium phase transformations
O63
Alvise Miotti
Bettanini
Combined computational and experimental alloy design of High Entropy Alloys processed by additive manufacturing
O64
Marcel
Sluiter
Hydrogen in TiZrHfVNb high entropy alloys
O65
Wei
Data-Driven Design of High-entropy Alloys
Coffee-break ( Café/bar)
Session 16:
Thermodynamic theory, modelling and application
Andre Costa e Silva, Huahai Mao
O66
Zi-Kui
Liu
Zentropy
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
O68
Haoxue
Han
A high throughput thermodynamic calculation workflow for ternary phase diagram: beyond three-dimensional reconstruction
O69
Xiong
Fundamental Issues Identified in Thermodynamic Database Development for Molten Salt Systems
Closing by Malin Selleby
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.