Particle-based methods in materials science

ICMS, 15 South College Street, Edinburgh, EH8 9AA

23-27 July 2018

Organisers

Ken Elder, Oakland University
Christop Ortner, University of Warwick
Tim Schulze, University of Tennessee

Mathematics and computation have long played a central role in materials science, with efforts increasingly focused on the nanoscale. This workshop will bring together experts focusing on coarse-grained, particle-based methods for simulating the growth and evolution of materials that incorporate atomistic length scales. In recent years there has been extensive development in a diverse collection of such methods, including accelerated molecular dynamics, classical density functional theory, phase field crystal, kinetic Monte Carlo and quasicontinuum methods. Each of these methods attempts to incorporate the discrete nature of crystalline lattices and the defects and dislocations inherent in such systems on length and time scales much larger than atomic vibration times and length scales. These efforts are interdisciplinary, with individuals from mathematics, physics, chemistry and engineering working in these areas. There is a special challenge when trying to encourage interaction between researchers in different disciplines. One of the primary aims of this workshop is to overcome such barriers. To this end, speakers will give an accessible introduction to their approaches in addition to highlighting the cutting edge advances in their field. A specific goal of the meeting is that each participant will come away with knowledge of and an increased appreciation for work in these closely related specialties.

This workshop has been co-funded by the  ERC Starting Grant 335120 Multiscale Modelling of Crystalline Defects.

Arrangements

You are expected to arrive at ICMS on Monday 23 July between 08:45 and 09:20 for registration. The workshop will begin with a welcome talk at 09:30 followed by the first talk at 09:45. The workshop will close at lunchtime on Friday 27 July 2018.

PARTICIPATION

The registration period for this workshop is now closed.

REGISTRATION FEE

There will be a registration fee of 100.00 GBP for this workshop. This will be collected on arrival at ICMS at registration.  The registration fee is payable by all participants with the exception of organisers and locals ie participants from Edinburgh University or Heriot-Watt University.

VENUE

The workshop will be held at ICMS, 15 South College Street, Edinburgh, EH8 9AA

To enter the ICMS building, please press the ICMS intercom button in the foyer.  A member of staff will answer via the intercom and greet you.  Please introduce yourself and they will give you access.  To keep the building secure, you will be asked to press this button each time you enter the building and you may be asked to confirm that you are attending the workshop

CATERING

Refreshments will be served during the coffee breaks in the Programme.  Lunch will be provided Monday, Tuesday and Thursday.  As Wednesday is a free afternoon, lunch is not provided and participants are free to visit the many cafés and restaurants nearby. The workshop will close at lunchtime on Friday to enable travel that day - again no lunch is provided.  There will be an informal wine reception on Monday evening and a workshop dinner which will take place in Blonde Restaurant, 75 St Leonard's Street, Edinburgh, 19.00, on Thursday 26 July 2018.  There is no charge to workshop participants for attendance at the dinner.

TALKS AND AUDIO/VISUAL EQUIPMENT

All talks will be held in the Newhaven Lecture Theatre.  The lecture theatre has a built in computer, data projector, and visualiser/document camera.  In addition, there are two blackboards.  The projector and one board may be used simultaneously.  We advise Speakers that, where possible, you bring your talk on a memory stick/USB to put onto our computer in advance of your session - either at the start of the day or during coffee/lunch breaks.   ICMS staff can help with this.   It is possible for you to use your own laptops but it is then your own responsibility to ensure that resolutions are changed on the laptops if necessary (ICMS will not change the resolution on our equipment).   If you use a Mac we expect you to bring your own adaptor. 

UK VISAS

If you are travelling from outside of the UK you may require an entry visa. A European visa does not guarantee entry to the UK. Please use this link to the UK Visas site to find out if you need a visa and if so how to apply for one.

TRAVEL

Please note that it is your responsibility to have adequate travel insurance to cover medical and other emergencies that may occur on your trip.

A taxi directly from the airport will cost approximately 20.00 to 25.00 GBP to the city centre for a one-way journey.    

There is also a bus service direct from the airport to the city centre which will cost 4.50 GBP single or 7.50 GBP return - the Airlink 100.  This is a frequent service (every 10 minutes during peak times) and will bring you close to Waverley Railway Station, only a short walk to the workshop venue.

Lothian buses charge £1.70 for a single, £4.00 for a day ticket. Please note that the exact fare is required and no change is given.

If travelling by train, please note that Edinburgh has several railway stations - Waverley Railway Station being the main station and closest to the workshop venue at 15 South College Street.  If you alight at Edinburgh Waverley, the workshop venue is an easy 10 minute walk over North and South Bridge.

Programme

Download the pdf of the abstracts

Monday 23 July

08:45-09:30

Registration in the Chapterhouse, Level 1

09:30-09:45

Welcome/opening remarks

09:45-10:30

Arthur F. Voter (Los Alamos National Laboraory)        
Recent developments in accelerated molecular dynamics methods

10:30-11:00

Tea/Coffee in the Chapterhouse, Level 1

11:00-11:45

Gabor Csanyi (University of Cambridge)        
The new dawn of force fields

11:45-12:30

Genevieve Dusson (University of Warwick)
Permutation-invariant data-driven interatomic potentials

12:30-14:00

Lunch provided in the Chapterhouse, Level 1

14:00-14:45

Ken Elder (Oakland University)        
Modelling microstructure formation using phase field crystal models

14:45-15:30

Jim Evans (Iowa State University)        
Stochastic particle-level modeling of coarsening: Cluster diffusion and coalescence on surfaces

15:30-16:00

Tea/Coffee in the Chapterhouse, Level 1

16:00-16:45

Ben Goddard (University of Edinburgh)        
Dynamic density functional theory: modelling, numerics and analysis

16:45-17:30

Simiso Mkhonta (University of Swaziland)        
Emergence of disordered hyperuniform systems in random pinning potentials

17:30-18:30

Informal wine reception in the Chapterhouse, Level 1

 

Tuesday 24 July

09:00-09:45

Peter Voorhees (Northwestern University)        
The phase field method: crystal structures and facets

09:45-10:30

Charalambos Makridakis (University of Sussex)        
Formulation and analysis of discontinuous interface atomistic - continuum coupling methods

10:30-11:00

Tea/Coffee in the Chapterhouse, Level 1

11:00-11:45

Danny Perez (Los Alamos National Laboraory)        
Strategies for optimal construction of Markov chain representations of atomistic dynamics and their application to irradiated material

11:45-12:30

Laszlo Granasy (Wigner Research Centre for Physics)        
Nucleation modes and polycrystalline growth in a hydrodynamic phase-field crystal model

12:30-12:35

Group photograph to be taken

12:35-14:00

Lunch provided in the Chapterhouse, Level 1

14:00-14:45

David Montiel (University of Michigan)
A three-dimensional phase-field crystal model for two-dimensional materials

14:45-15:30

Dmitri Schebarchov (Victoria University of Wellington)        
Structure optimization for clusters of particles

15:30-16:00

Tea/Coffee in the Chapterhouse, Level 1

16:00-16:45

Andrew Archer (Loughborough University)
Density functional theory and dynamical density functional theory for classical many body systems

16:45-17:30

Marco Salvalaglio (Technische Universität Dresden)
Coarse-grained, three-dimensional modeling of defect networks by the amplitude expansion of the phase field crystal model

 

Wednesday 25 July

09:30-10:15

Abhijit Chatterjee (Indian Institute of Technology Bombay)        
Temperature programmed molecular dynamics: theory and applications

10:15-11:00

Tea/Coffee in the Chapterhouse, Level 1

11:00-11:45

Zhi-Feng Huang (Wayne State University)        
Continuum field modeling of crystalline microstructures: Length scales and bond-angle control

11:45-12:30

Thomas Hudson (University of Warwick)        
A rigorous approach to describing the mobility of screw dislocations

12:45

Free afternoon

 

Thursday 26 July

09:00-09:45

Tapio Ala-Nissila (Aalto  & Loughborough University)        
Multiscale modelling of graphene from nano to micron scales with the phase-field crystal model

09:45-10:30

Huajie Chen (Beijing Normal University)        
QM/MM methods for crystalline defect

10:30-11:00

Tea/Coffee in the Chapterhouse, Level 1

11:00-11:45

Gyula Toth (Loughborough University)
Hydrodynamic equations to the classical n-body problem: A quest for the viscosity

11:45-12:30

Doaa Taha (University of Michigan)        
Phase field crystal modeling of structures and dynamics of binary two-dimensional materials

12:30-14:00

Lunch provided in the Chapterhouse, Level 1

14:00-14:45

Stela Makri (University of Warwick)        
A preconditioning scheme for minimum energy path finding methods

14:45-15:30

Tony Lelievre (Ecole des Ponts)
Metastability: a journey from stochastic processes to semiclassical analysis

15:30-16:00

Tea/Coffee in the Chapterhouse, Level 1

16:00-16:45

Arunima Singh (Arizona State University)        
A density-functional theory-based approach for Aqueous stability of materials

16:45-17:30

Lei Zhang (Shanghai Jiao Tong University)        
A priori and a posteriori error estimates for multiscale coupling method

17:30-19:00

Free time

19:00

Workshop dinner  19:00 at Blonde Restaurant, 71-75 St. Leonard’s St, Edinburgh EH8 9QR

 

Friday 27 July

09:00-09:45

David Wales (University of Cambridge)        
Exploring energy landscapes: molecules, nanodevices and condensed matter

09:45-10:30

Rainer Backofen (Technical University of Dresden)        
Modelling and control of grain boundaries by the phase field crystal approach

10:30-11:00

Tea/Coffee in the Chapterhouse, Level 1

11:00-11:45

Tim Schulze (University of Tennessee)
Lattice and off-lattice kinetic Monte Carlo       

12:00

Close of workshop

 

Download the pdf of the abstracts