TC27: Atomistic Simulation


The Technical Committee on “Atomistic Modeling and Simulation of Glass” was founded in 2009 and officially approved by ICG during the PACRIM conference in Vancouver, Canada. The focus of the new TC is on developing the theoretical foundation for advancing the modeling and simulation of glassy systems. The scope includes both the development of accurate interatomic potentials for multi-component glass-forming systems, as well as the development of new theoretical approaches and algorithms for overcoming the intrinsic time and length scale limitations of existing simulation techniques. The TC set off to a running start with the “Theory and Modeling” session organized by John Mauro and Ulrich Fotheringham at PACRIM in Vancouver. Topics covered during the session included energy landscape techniques, topological modeling approaches, thermodynamic modeling, statistical mechanics, as well as advances in traditional molecular dynamics. Later Matthieu Micoulaut and John Mauro organized the “International Workshop on Topology, Structure, and Dynamics in Non-Crystalline Solids,” in September, 2009 in Paris (together with Normand Mousseau of Universite de Montreal). Ulrich Fotheringham also chaired a preliminary roadmapping session for atomistic modeling of glass during an EFONGA workshop in Montpellier. We followed up on this roadmapping session at the American Ceramic Society Glass and Optical Materials division meeting in May, 2010, in Corning, NY. Emphasis is on bringing the application-oriented glass simulation community together with the community working on the basic numerics for dynamic systems in order to establish a common strategic research agenda in the long run.


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Activities

Summary of activities of TC27 in 2016:
Held a TC meeting in ICG Congress Shanghai, April 2016.
Presented a poster to introduce TC27 at ICG Congress in Shanghai.
Co-organized the modeling and simulation sessions in 2016 ACerS GOMD conference in Madison WC (May 2016).

Deliverables

1. TC meeting of TC27 held in Shanghai China during ICG Congress.

During the TC meeting, Jincheng Du, TC Chair, reported summary of activities of TC27 in the past year. The attending TC members discussed current status of the TC, entral website, some technical challenges, and plans for future activities to enhance communications with other TCs within ICG and other researchers in the field of glass research.

New book project on fundamentals of glass simulations with Wiley. Potential ICG funding opportunty and possibility to organize a workshop on challenges of glass simulations in Brazil was also discussed.

Jincheng Du, TC Chair, presented a poster to introduce TC27 at  ICG meeting in 2016. 

2. TC27 Chair and committee members co-organized Four sessions on modelling and simulations of glasses during the ACerS GOMD meeting in Madison Wisconsin May 2016.

Co-Chaired by Jincheng Du, Carlo Massobrio, and Walter Kob, four focused sessions were organized on glass simulations during GOMD.

Session 1: Potential development and MD simulations of multicomponent glasses.
Session 2: Modeling of glasses under extreme conditions
Session 3: Predicting glass properties from simulations
Session 4: First principles methods and ab initio MD simulations of glasses
Session 5: Simulations of chalcogenide and metallic glasses

10 invited speakers plus a number of contributed talks completed the five sessions over several days.

3. TC member co-organized the Computational Design of Ceramic Materials Symposium of MS&T’16

TC member Liping Huang co-organized the first Computational Design of Ceramic Materials Symposium at MS&T conference in Salt Lake City UT in October 2016.
Several TC27 members participated and presented topics on glass simulations during the symposium.
TC Chair Jincheng Du and his group members gave invited and contributed presentations in this and the Glass and Amorphous Materials Symposium.

4. Book project on fundamentals of glass simulations with Wiley

This book proposal was approved by Wiley and is in good progress. It is intended to provide as an introduction book for young glass scientist and students who want to learn the basics of glass simulations.
The book has two sections: methodologies and applications. It covers the basics of classical and ab initio simulation methods, analytical tools, and applications of simulations in studying common types of oxide. Topics like simulations of glass surfaces and non-oxide glasses are also covered.
It is expected to be finished in 2017.

Plans

1) Next TC meeting of TC27 is planned during the PACRIM and ACerS GOMD meeting  in Hawaii May 2017. A meeting is also planned for the ICG annual conference 2017 in Yokohama, Japan.
2) Work on the book project with Wiley on glass simulations and publish by the end of the year.
3) Organize the 3nd challenge workshop atomistic simulations of glasses in San Carlos, Brazil. This Workshop will be co-sponsored by ICG and University of São Carlos in July 2017.

Committee Members: back to top

Allan, Douglas
Benino, Yasuhiko
Catlow, Richard
Cormack, Alastair
Du, Jincheng Committee Position: Chair
Greaves, Neville (Prof.)
Horbach, Jurgen
Huang, Liping
Inoue, Hiroyuki (Prof.)
Jiang, Yang
Kob, Walter
Loucks, Roger
Massobrio, Carlo
Micoulaut, Matthieu
Montorsi, Monia
Takada, Akira (Prof Dr)

Committee Contact Details: back to top

TC27: Atomistic Simulation
Prof Jincheng Du
USA


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