KTH – Royal Institute of Technology
We are a group of researchers at the Materials Science and Engineering department at KTH. Our focus is to perform Quantum Mechanical calculations to obtain physical properties of materials.
This type of calculations are called first principles or ab-initio which means that no experimental parameters are needed to perform them. Therefore, this is a very powerful tool that allows us to predict physical trends in materials and consequently it can be of great help to design new materials.
These calculations can be seen as a ”virtual-laboratory” inside a computer. One can imagine and perform calculations for any material or a series of materials, calculate a specific property of interest, analyse the results, understand the physical trends and perhaps most importantly explain the observed behaviours. Based on that analysis one can later decide which particular material can be of interest for a desired application. In this way, the laboratory tests and verifications are needed on a much reduced set of materials.
In that sense Quantum Mechanical calculations can save a time and resources in commercial material development.
In KTH we specialize in the theory of alloys. Our Quantum Mechanical methods are specially designed to deal with complex alloys, for example stainless steels or High Entropy Alloys. These alloys are made with more than five elements in almost equal concentration. The impact of that is that these alloys can be highly tailored and can offer unexpected properties due to the complexity of their constituents.
It also means that the aid of computer simulations to study these alloys in order to use them in applications is crucial due to the high cost and time required to do a full scale lab investigation on these alloys.
Some of the properties and materials we are currently working on at KTH are:
- Mechanical properties of alloy steels, hard metals, special alloys
- High Entropy Alloys
- Plastic Deformation Models
- Magnetic propertes of alloys
- Elastic properties
- Metallic Glass
- Magnetocaloric materials
- Materials for nuclear applications
In a Quantum Mechanical calculation one needs to decide which atoms one wants to have in the material and the rest is calculated by using the fundamental laws of physics, that is, the laws of Quantum Mechanics. Out of these calculations one obtains the structure and total energy of the system and from that it is possible to obtain many physical properties, such as magnetic moments, stacking fault, energies, etc.