Virtual Materials Laboratory

The group Structure and Change in Materials focuses on methods such as ‘ab initio’. These are computer calculations which search for complete solutions to quantum mechanical basic equations for various situations. They can be used, for example, to search for new metal alloys which will, in turn, enable further new applications. They can also be used to search for cheaper substitutes for metals such as scandium, which are added to other metals in order to increase their strength. The core variables involved in this sort of research are often mechanical properties such as strength, elasticity and hardness. A further application for the calculation method is to search for alloys which, under sheer stress, undergo a phase change coupled with an increase in volume. If a split forms, these alloys will repair themselves, hence the name ‘self-healing’ materials.

The quantum calculations referred to are so calculation intensive that many parallel linked processors are required to limit slightly the calculation time involved. None of the calculations can be used in isolation, instead they act as a support for experiments and simulations, where Monte-Carlo methods as well as molecular dynamics are used to describe the true state in simpler terms.

Atoms are regarded as little balls that ‘sense’ each other. Their areas of application are to be found, first and foremost, in the behaviour of surfaces and interfaces. The material behaviour at a solid/gas interface, or at the interface between two different materials, will be different from its behaviour in the centre of the material. The group Structure and Change in Materials is also applying this knowledge to areas of research such as the growth of thin layers. In addition, extensive calculations are being carried out on various length scales to find suitable materials for membranes for hydrogen filtering, whose applications include future solutions to the problem of energy demand.

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