First Principles methods allow users to predict and understand the relationships of a material's atomic and molecular structure with its properties and behaviour.
This course will consist of an introduction to the basic ideas and practicalities of materials modelling, with special emphasis on the range of properties that can be calculated using modern computational techniques.
The ideas will be illustrated using the CASTEP code, with a combination of lectures on the key theoretical concepts and practical classes where delegates will put these ideas into action with a range of real-world material calculations. The practical classes also provide the opportunity for company-specific materials to be modelled.
The course will provide training for R&D scientists, practicing engineers and individuals who want to engineer better performing materials including pharmaceuticals, catalysts, polymers and composites, metals and their alloys, batteries and fuel cells.
Thus CASTEP is capable of computing many materials properties related to surface chemistry, physi- and chemisorption, heterogenous catalysis, defects in semiconductors, nanotechnology, polymorphic studies, diffusion mechanisms and molecular dynamics of liquids.
The course will also be suitable to R & D research scientists who need updating in the latest developments in this area.
CASTEP allows users to rapidly construct models that simulate the properties of solids, interfaces and surfaces. This is applicable to a wide range of material classes such as ceramics, semiconductors and metals. CASTEP supports not only the experimental studies of materials and processes but reduces the number of costly experiments leading to shorter developmental cycles.
It also enables users to develop new, better performing, and more cost effective materials faster and more efficiently than with test and experimentation alone.
Put these features all together and CASTEP is a rapid and accurate design tool for materials optimisation and new materials discovery.
The course aims to introduce delegates to:
These ideas will be illustrated using the CASTEP code with a combination of lectures on the key theoretical concepts and practical classes where delegates will put these ideas into action with a range of real world calculations on materials.
By the end of the module a delegate should be able to:
Prof. Matt Probert teaches computational modelling of materials in the Department of Physics at the University of York.
His research expertise relates to the continued theoretical development and application of CASTEP.
CASTEP is a widely used general purpose materials modelling computer program. It is developed by a team of UK Academics of which Matt Probert is one of the leading authors.
Prof. Probert is also part of the EPSRC-funded UKCP Consortium. This links together 23 different research groups within the UK that have a common interest in using computer simulation based upon highly accurate quantum mechanics, to study the properties of materials.
Day 1 – Monday 10:00-17:00
Day 2 – Tuesday 10:00-17:00
Day 3 – Wednesday 10.00-17:00
Day 4 – Thursday 10:00–17:00
Day 5 – Friday 10:00–17:00
Day 6 – Monday 10:00-17:00
Day 7 – Tuesday 10:00-17:00
Day 8 – Wednesday 10:00-17:00
Day 9 – Thursday 10:00-17:00
Day 10 – Friday 10:00-17:00