CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry

 

Conference Program of CALPHAD XLIX 2022

 

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)

Sponsors

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

Thermo-Calc Software is sponsor of CALPHAD XLIX.

Scientific Group Thermodata Europe-SGTE is sponsor of CALPHAD XLIX.

MICRESS is sponsor of CALPHAD XLIX.

FactSage  is sponsor of CALPHAD XLIX.

Pandat Computherm is sponsor of CALPHAD XLIX.

QuesTek Innovations is sponsor of CALPHAD XLIX.

 

GTT-Technologies is sponsor of CALPHAD XLIX.

Thermfact HR is sponsor of CALPHAD XLIX.

KANTHAL is sponsor of CALPHAD 2020.

MSI-Eureka is sponsor of CALPHAD 2020.

Swerim is sponsor of CALPHAD 2020.

Jernkontoret is sponsor of CALPHAD 2020.

Sandvik Coromant is sponsor of CALPHAD 2020.

OpenCalphad is sponsor of CALPHAD 2020.

 

Sandvik is sponsor of CALPHAD 2020.

 

 

 

https://calphad.org/CALPHAD-2022-Program