MoD-PMI 2019

MoD-PMI 2019
4th International Workshop on Models and Data for Plasma-Material Interaction in Fusion Devices
Date: 18-20 June 2019
Venue: National Institute for Fusion Science (NIFS), 322-6 Oroshi-cho, Toki, Gifu 509-5292, JAPAN

This workshop is supported by the NINS program of Promoting Research by Networking among Institutions (Grant Number 01411702).

Thank you for your participation. Group photo can be downloaded here.

poster MoD-PMI2019.pdf

Scientific scope and aims

The International Workshop on Models and Data for Plasma-Material Interaction in Fusion Devices (MoD-PMI 2019) is organized in cooperation with the International Atomic Energy Agency (IAEA) for the fourth time. This workshop was initiated by the ICTP-IAEA Conference on MoD-PMI held in Trieste in 2014. Following the ICTP event, the first workshop on MoD-PMI was held in Marseille (2015), the 2nd workshop in Loughborough (2016), and the 3rd workshop in Jülich (2017).

The workshop is intended to bring together researchers from the areas of fusion energy and materials science to review advances, both experimental and in the modelling, in study and understanding of processes relevant to plasma-material interaction in fusion devices.

The workshop aims to provide a bridge between fundamental and multi-scale computations and interpretation of experimental data. A variety of processes to be addressed spans a wide range of scales and includes material erosion, transport and trapping of hydrogen and helium in fusion relevant materials, as well as changes in the material microstructure, composition and morphology.

Topics

MoD-PMI will cover all topics on advances in computational and experimental studies related to PMI processes and microstructural evolution of fusion relevant materials. Specific topics include the following:

First-principle quantum mechanical approaches (DFT and beyond)
Multi-scale modeling (Molecular Dynamics, Kinetic Monte Carlo, Mean Field Rate Theories, etc)
Machine learning and statistical inference of materials data
Uncertainty quantification of theoretical and experimental data
Experimental data for modeling: surface and bulk analysis, spectroscopy, microscopy, etc.

Invited speakers

Tommy Ahlgren (Univ. Helsinki, Finland)
Utkarsh Bhardwaj (BARC, India)
Johann Bouchet (CEA, France)
Bastiaan J. Braams (CWI, Netherlands)
Sergei Dudarev (CCFE, UK)
Paul Erhart (Chalmers Univ. of Tech., Sweden)
Christoph Freysold (MPI für Eisenforschung GmbH, Germany)
Kenzo Ibano (Osaka Univ., Japan)
Ryo Kobayashi (Nagoya Inst. Tech., Japan)
Predrag Krstic (Stony Brook University, USA)
Byeongchan Lee (Kyung Hee Univ., Korea)
Yonggang Li (Inst. Solid State Physics CAS, China)
Sabina Markelj (Jožef Stefan Institute, Slovenia)
Tsuyoshi Miyazaki (NIMS, Japan)
Thomas Morgan (DIFFER, Netherlands)
Seiki Saito (Yamagata Univ., Japan)
Thomas Schwarz Selinger (MPI für Plasmaphysik, Germany)
Tomoaki Suzudo (JAEA, Japan)
Takeshi Toyama (Tohoku Univ., Japan)
Chris Van de Walle (Univ. California, USA)
Jianmin Yuan (National Univ. Defense Tech., China)
Linfeng Zhang (Princeton Univ., USA)

International scientific committee

Jean-Paul Allain (University of Illinois, USA), Bas Braams (CWI, Netherlands), Gregory de Temmerman (ITER Organization, France), Maria Ganchenkova (Moscow Engineering Physics Institute, Russia), Yves Ferro (Aix-Marseille Université, France), Daiji Kato (National Institute for Fusion Science, Japan), Predrag Krstic (Stony Brook University, USA), Christian Linsmeier (Forschungszentrum Jülich, Germany), Duc Nguyen-Manh (CCFE, UK), Joerg Neugebauer (Max-Plank-Institut für Eisenforschung GmbH, Düsseldorf, Germany), Kai Nordlund (University of Helsinki, Finland), Takuji Oda (Seoul National University, Korea), Klaus Schmid (Max-Planck-Institut für Plasmaphysik Garching, Germany), Manoj Warrier (BARC Visakhapatnam, India), Brian Wirth (University of Tennessee at Knoxville, USA), Hong-Bo Zhou (Beihang University, China), Kalle Heinola (IAEA, Vienna, Austria)

Local organizers

Daiji Kato (Chair), Hiroaki Nakamura, Suguru Masuzaki, Izumi Murakami, Katsuyoshi Tsumori, Naoko Ashikawa, Atsushi M. Ito, Hiroyuki A. Sakaue, Arimichi Takayama, Masayuki Tokitani, Yukinori Hamaji, Miyuki Yajima

Important dates

Deadline for registration and visa request: 18 March 2019
Extended Deadline for registration: 19 April 2019
Deadline for abstracts: 19 April 2019

Scientific programme

Abstract book can be downloaded here.
The workshop and registration will take place at meeting room No. 1 on the 4th floor of Administration Building in NIFS campus: the building 5 on the campus map, http://www.nifs.ac.jp/en/michi/map.html.

2019/6/18 (Tue)

8:40 registration

9:30 opening

9:35 Takeo Muroga
(Deupty Director General of NIFS) Welcome address and introduction of NIFS

session 1 (Chair: Yves Ferro)

9:50 I-1 Sergei Dudarev What Drives the Evolution of Microstructure of Plasma Facing Materials: Energies of Defects or Elastic Stresses and Strains?

10:20 I-2 Tomoaki Suzudo First Principles Modeling on Radiation Defects in W and W-based Alloys

10:50 break

11:00 I-3 Tsuyoshi Miyazaki Linear-scaling First-principles Molecular Dynamics Simulations of Complex Nano-structured Materials with the CONQUEST Code

11:30 I-4 Johann Bouchet Vibrational properties of the actinides

12:00 lunch

session 2 (Chair: Hong-Bo Zhou)

13:00 I-5 Chris Van de Walle First-principles modelling of defects and hydrogen in oxides

13:30 I-6 Christoph Freysoldt Modelling of charged point defects with density-functional theory

14:00 break

14:10 I-7 Byeongchan Lee Atomistic calculations on random nature of irradiated damage in single crystalline tungsten

14:40 O-1 Duc Nguyen-Manh Origin of outstanding radiation resistance in W-based high-entropy alloys

15:00 group photo

session 3 (Chair: Duc Nguyen-Manh)

15:30 I-8 Ryo Kobayashi Construction of efficient machine-learning potential for W-H system

16:00 I-9 Tommy Ahlgren Corrections to sink strengths used in rate equation simulations of defects in solids

16:30 O-2 Hong-Bo Zhou Towards understanding the influence of Re on H dissolution and retention in W by investigating the interaction between dispersed/aggregated-Re and H

16:50 break

17:00 O-3 Shin Kajita Deposition effects on He induced fiberform nanostructure growth

17:20 O-4 Atsushi M. Ito Sputtering and Re-deposition Effects during Fuzz Growth Process Simulated by BCA-MD-KMC Multi-hybrid Simulation

17:40 O-5 Zhangcan Yang Helium Bubble Growth In Tungsten Nano-Tendrils

19:00 - 21:00 Workshop dinner at Yamagami Onsen (hotspring house)
*Bus for Yamagami Onsen will depart at 18:30 from NIFS

2019/6/19 (Wed)

session 4 (Chair: Bastiaan J. Braams)

8:40 I-10 Predrag Krstic Quantum-Classical Molecular Dynamics Simulation of Synthesis of Boron-Nitride Nano-Structures at High-Temperature, High-Pressure Plasmas

9:10 I-11 Paul Erhart Tools for the construction of atomic scale models for materials

9:40 break

9:50 I-12 Thomas Morgan Liquid metal vapour shielding in linear plasma devices

10:20 I-13 Kenzo Ibano Weighted PIC simulation for vapor shielding at wall under transient heat loads

10:50 I-14 Jianmin Yuan Modifications to the Photonic and Electronic Impact Ionization Cross Sections of Ions in Dense plasmas due to the Transient Localization of Continuum Electron Wavefunctions

11:20 break

session 5 (Chair: Hiroaki Nakamura)

11:30 I-15 Yonggang Li Effects of Microstructures on Surface Damage and H/He Retention in W: A multi-scale Modelling

12:00 O-6 Yves Ferro Surface coverage dependence of the diffusion/desorption mechanisms of hydrogen from the W(110) and W(100) surfaces: a model based on DFT and thermodynamics

12:20 lunch

session 6 (Chair: Katsuyoshi Tsumori)

13:20 I-16 Seiki Saito Molecular Dynamics Simulation for Hydrogen Recycling on Carbon Divertor

13:50 O-7 Mizuki Sakamoto Impact of a high temperature target on hydrogen recycling

14:10 O-8 Takato Hirayama Potential Sputtering from Rare Gas Solid Surface by Multiply-Charged Ion impact

14:30 O-9 Miroslaw Zlobinski D retention in bulk Be and D co-deposited in Be layers studied by 3 different thermal desorption techniques and their modelling by CRDS

14:50 break

session 7 (Chair: Takuji Oda)

15:00 I-17 Bastiaan J. Braams Recent approaches to machine learning of interatomic potentials seen from a perspective of plasma material interaction and primary radiation damage

15:30 I-18 Linfeng Zhang Deep Learning for Multi-Scale Molecular Modeling

16:00 I-19 Utkarsh Bhardwaj Classification of Clusters in MD Simulations of Collision Cascades

16:30 break

session 8 (Chair: Izumi Murakami)

16:40 O-10 Noboru Yoshikawa Microstructural Change of Au Thin Films by Microwave Irradiation

17:00 O-11 Yugo Nagata A monoenergetic energy-tunable positronium beam and its applications

17:20 break

poster session

17:30 - 18:20 P-1 Daiji Kato Vacancy clustering and stabilization in tungsten by hydrogen trapping

P-2 Hyung-Gyu Lee The defect formation mechanisms and change of the mechanical properties under the irradiation in pure W and W-Re alloy: Molecular dynamics study

P-3 Jie Nan Molecular dynamics study of materials properties of pure W and W-10Re alloy before and after irradiation

P-4 Harsh Hemani Inclusion of Electronic Stopping and Validation in the Open Source Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

P-5 Quan Shi Investigation of temperature and ion energy threshold for tungsten fuzz growth by Monte Carlo Simulation

P-6 SangHyuk Yoo Study of proton irradiation in wurtzite GaN with a-type prism-edge dislocation using molecular dynamics simulations

P-7 Woonghee Cho Development of Potential Model with Three-body Interaction for Tungsten

P-8 Lukas Pichl Recent Machine Learning Algorithms for Classification of Time Series: Recurrent Deep Learning Networks with Potential for Plasma Applications

P-9 Izumi Murakami NIFS Atomic and Molecular Numerical Database for Collision Processes in Plasmas

P-10 Naoko Ashikawa Observation of trapped hydrogen in coated tungsten on titanium specimen

2019/6/20 (Thu)

session 9 (Chair: Daiji Kato)

8:40 I-20 Sabina Markelj Displacement damage stabilization by hydrogen presence under simultaneous W ion damaging and D ion exposure

9:10 I-21 Thomas Schwarz-Selinger Influence of the presence of deuterium on displacement damage in tungsten

9:40 O-12 Kazuhito Ohsawa Anomalous Properties of Vacancy in Tungsten and Interaction with Hydrogen

10:00 O-13 Takuji Oda Molecular Dynamics Simulation on Interactions between Hydrogen and Vacancy Clusters in Tungsten

10:20 break

session 10 (Chair: Suguru Masuzaki)

10:30 I-22 Takeshi Toyama Deuterium trapping at irradiation-induced defects in tungsten studied by positron annihilation spectroscopy

11:00 O-14 Yuji Hatano Deuterium retention in W and binary W alloys irradiated with high energy Fe ions

11:20 O-15 Yoshio Ueda Hydrogen isotope exchange between H and D in damaged tungsten

11:40 O-16 Toshikio Takimoto Development of functional material for deuterium permeation observation under divertor plasma exposures

12:00 closing

Abstract submission

The deadline for the abstract submission is 19 April 2019. Oral and poster presentations are welcome. A one page abstract must be submitted using the template available here.

Please email your abstract and oral/poster preference to mod-pmi2019@nifs.ac.jp

Registration

The registration is free of charges. For registration, please fill out the registration form and sent it to mod-pmi2019@nifs.ac.jp by ~~18 March 2019~~ extended until 19 April 2019.

The workshop dinner will take place on Tuesday (18th June) at Yamagami Onsen, Japanese hotspring house in Toki (http://yamagamionsen.jp/). During the dinner, there are also attraction of Japanese instrumental ensemble. For participation to the workshop dinner (by reservation), a fee of 10,000 JPY will be collected by cash.

We prepare a lunch box of 500 JPY by reservation.

Visa

For participants who require a visa to travel to Japan, an invitation letter will be provided to facilitate the visa application process. For this purpose please send an invitation letter request to the local organizers (mod-pmi2019@nifs.ac.jp) not later than 18 March 2019, providing your passport details (nationality, passport number, issue and expiry dates), and the mailing address to where the invitation letter is delivered.

Format of the meeting

The workshop consists of invited talk (30min), contributed oral presentation (20min), and poster presentation.
Each poster board is 1.2m wide x 1.8m long (suit A0 size vertical).

Getting to NIFS

Please consult our website http://www.nifs.ac.jp/en/michi/index.html

Accommodation

Delagates are responsible for arranging their own accomodation. Information of hotels near Tajimi train station is following.

Oustat International (Kokusai) Hotel Tajimi
- 3-star hotel with a bathhouse & dining. 9-minute walk from Tajimi train station.
  Address: 4-14-1 Hakusancho, Tajimi, Gifu 507-0038, Phone/FAX: +81-572-25-0111/8111
  http://breezbay-group.com/okh-tajimi/index.html (Japanese)
Hotel Route Inn Tajimi Inter
- 3-star hotel with free breakfast. 2 km from Tajimi train station.
  Address: 4-1-30 Wakamatsucho, Tajimi, Gifu 507-0053, Phone/FAX: +81-572-21-2500/2595
  https://www.route-inn.co.jp.e.ut.hp.transer.com/language/hotel_detail.php?hotel_id=210
Hotel Tono
- Budget hotel with free breakfast. 2-minute walk from Tajimi train station.
  Address: 1-46 Honmachi, Tajimi, Gifu 507-0033, Phone: +81-572-25-0100, Email: info@h-tono.jp
  https://kosco.h-tono.jp/ (Japanese)

A limited number of rooms in institute guest house (http://www.nifs.ac.jp/en/helicon/index.html) have been reserved. If you wish to reserve one of these rooms please contact to mod-pmi2019@nifs.ac.jp with a note that you are paricipant of MoD-PMI2019. The cost is 2,600 JPY per day.

2019/6/18 (Tue)
8:40	registration
9:30	opening
9:35		Takeo Muroga (Deupty Director General of NIFS)	Welcome address and introduction of NIFS
session 1 (Chair: Yves Ferro)
9:50	I-1	Sergei Dudarev	What Drives the Evolution of Microstructure of Plasma Facing Materials: Energies of Defects or Elastic Stresses and Strains?
10:20	I-2	Tomoaki Suzudo	First Principles Modeling on Radiation Defects in W and W-based Alloys
10:50	break
11:00	I-3	Tsuyoshi Miyazaki	Linear-scaling First-principles Molecular Dynamics Simulations of Complex Nano-structured Materials with the CONQUEST Code
11:30	I-4	Johann Bouchet	Vibrational properties of the actinides
12:00	lunch
session 2 (Chair: Hong-Bo Zhou)
13:00	I-5	Chris Van de Walle	First-principles modelling of defects and hydrogen in oxides
13:30	I-6	Christoph Freysoldt	Modelling of charged point defects with density-functional theory
14:00	break
14:10	I-7	Byeongchan Lee	Atomistic calculations on random nature of irradiated damage in single crystalline tungsten
14:40	O-1	Duc Nguyen-Manh	Origin of outstanding radiation resistance in W-based high-entropy alloys
15:00	group photo
session 3 (Chair: Duc Nguyen-Manh)
15:30	I-8	Ryo Kobayashi	Construction of efficient machine-learning potential for W-H system
16:00	I-9	Tommy Ahlgren	Corrections to sink strengths used in rate equation simulations of defects in solids
16:30	O-2	Hong-Bo Zhou	Towards understanding the influence of Re on H dissolution and retention in W by investigating the interaction between dispersed/aggregated-Re and H
16:50	break
17:00	O-3	Shin Kajita	Deposition effects on He induced fiberform nanostructure growth
17:20	O-4	Atsushi M. Ito	Sputtering and Re-deposition Effects during Fuzz Growth Process Simulated by BCA-MD-KMC Multi-hybrid Simulation
17:40	O-5	Zhangcan Yang	Helium Bubble Growth In Tungsten Nano-Tendrils

19:00 - 21:00	Workshop dinner at Yamagami Onsen (hotspring house) *Bus for Yamagami Onsen will depart at 18:30 from NIFS

2019/6/19 (Wed)
session 4 (Chair: Bastiaan J. Braams)
8:40	I-10	Predrag Krstic	Quantum-Classical Molecular Dynamics Simulation of Synthesis of Boron-Nitride Nano-Structures at High-Temperature, High-Pressure Plasmas
9:10	I-11	Paul Erhart	Tools for the construction of atomic scale models for materials
9:40	break
9:50	I-12	Thomas Morgan	Liquid metal vapour shielding in linear plasma devices
10:20	I-13	Kenzo Ibano	Weighted PIC simulation for vapor shielding at wall under transient heat loads
10:50	I-14	Jianmin Yuan	Modifications to the Photonic and Electronic Impact Ionization Cross Sections of Ions in Dense plasmas due to the Transient Localization of Continuum Electron Wavefunctions
11:20	break
session 5 (Chair: Hiroaki Nakamura)
11:30	I-15	Yonggang Li	Effects of Microstructures on Surface Damage and H/He Retention in W: A multi-scale Modelling
12:00	O-6	Yves Ferro	Surface coverage dependence of the diffusion/desorption mechanisms of hydrogen from the W(110) and W(100) surfaces: a model based on DFT and thermodynamics
12:20	lunch
session 6 (Chair: Katsuyoshi Tsumori)
13:20	I-16	Seiki Saito	Molecular Dynamics Simulation for Hydrogen Recycling on Carbon Divertor
13:50	O-7	Mizuki Sakamoto	Impact of a high temperature target on hydrogen recycling
14:10	O-8	Takato Hirayama	Potential Sputtering from Rare Gas Solid Surface by Multiply-Charged Ion impact
14:30	O-9	Miroslaw Zlobinski	D retention in bulk Be and D co-deposited in Be layers studied by 3 different thermal desorption techniques and their modelling by CRDS
14:50	break
session 7 (Chair: Takuji Oda)
15:00	I-17	Bastiaan J. Braams	Recent approaches to machine learning of interatomic potentials seen from a perspective of plasma material interaction and primary radiation damage
15:30	I-18	Linfeng Zhang	Deep Learning for Multi-Scale Molecular Modeling
16:00	I-19	Utkarsh Bhardwaj	Classification of Clusters in MD Simulations of Collision Cascades
16:30	break
session 8 (Chair: Izumi Murakami)
16:40	O-10	Noboru Yoshikawa	Microstructural Change of Au Thin Films by Microwave Irradiation
17:00	O-11	Yugo Nagata	A monoenergetic energy-tunable positronium beam and its applications
17:20	break
poster session
17:30 - 18:20	P-1	Daiji Kato	Vacancy clustering and stabilization in tungsten by hydrogen trapping
	P-2	Hyung-Gyu Lee	The defect formation mechanisms and change of the mechanical properties under the irradiation in pure W and W-Re alloy: Molecular dynamics study
	P-3	Jie Nan	Molecular dynamics study of materials properties of pure W and W-10Re alloy before and after irradiation
	P-4	Harsh Hemani	Inclusion of Electronic Stopping and Validation in the Open Source Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)
	P-5	Quan Shi	Investigation of temperature and ion energy threshold for tungsten fuzz growth by Monte Carlo Simulation
	P-6	SangHyuk Yoo	Study of proton irradiation in wurtzite GaN with a-type prism-edge dislocation using molecular dynamics simulations
	P-7	Woonghee Cho	Development of Potential Model with Three-body Interaction for Tungsten
	P-8	Lukas Pichl	Recent Machine Learning Algorithms for Classification of Time Series: Recurrent Deep Learning Networks with Potential for Plasma Applications
	P-9	Izumi Murakami	NIFS Atomic and Molecular Numerical Database for Collision Processes in Plasmas
	P-10	Naoko Ashikawa	Observation of trapped hydrogen in coated tungsten on titanium specimen

2019/6/20 (Thu)
session 9 (Chair: Daiji Kato)
8:40	I-20	Sabina Markelj	Displacement damage stabilization by hydrogen presence under simultaneous W ion damaging and D ion exposure
9:10	I-21	Thomas Schwarz-Selinger	Influence of the presence of deuterium on displacement damage in tungsten
9:40	O-12	Kazuhito Ohsawa	Anomalous Properties of Vacancy in Tungsten and Interaction with Hydrogen
10:00	O-13	Takuji Oda	Molecular Dynamics Simulation on Interactions between Hydrogen and Vacancy Clusters in Tungsten
10:20	break
session 10 (Chair: Suguru Masuzaki)
10:30	I-22	Takeshi Toyama	Deuterium trapping at irradiation-induced defects in tungsten studied by positron annihilation spectroscopy
11:00	O-14	Yuji Hatano	Deuterium retention in W and binary W alloys irradiated with high energy Fe ions
11:20	O-15	Yoshio Ueda	Hydrogen isotope exchange between H and D in damaged tungsten
11:40	O-16	Toshikio Takimoto	Development of functional material for deuterium permeation observation under divertor plasma exposures
12:00	closing