AMS-01-01 Light elements in iron and steel: application to Boron

Boron is a common additive element in steel production and, although the usual quantity rarely exceeds a few parts per million (ppm), it has a large ... Continue reading "Light elements in iron and steel: application to Boron"

AMS-01-02 Atomistic modelling of the Fe-C system

AMS-01-03 Light elements in iron and steel: Interfaces

AMS-01-04 Atomistic modelling of the kinetics of diffusion and segregation of light elements in steel. Application to H in Fe

Hydrogen impurities in iron and steels can significantly influence the mechanical properties of the material. An important aspect is the segregation of ... Continue reading "Atomistic modelling of the kinetics of diffusion and segregation of light elements in steel. Application to H in Fe"

AMS-01-05 Development and application of tight binding methods for magnetism and light elements in steel

For a systematic design of steels with specific properties a detailed atomistic understanding of the bonding mechanisms and energetics is necessary. The ... Continue reading "Development and application of tight binding methods for magnetism and light elements in steel"

AMS-01-06 Atomistic modelling of the interaction of dislocations with point defects in iron and steel

AMS-03-01 Atomistic modelling of the kinetics of solid-solid phase transformations

To describe structural phase transformations in solids on the atomistic level requires insight into the underlying, collective motions of groups of ... Continue reading "Atomistic modelling of the kinetics of solid-solid phase transformations"

AMS-03-02 Kinetics of the formation of complex phases in steel

Within this project the growth of complex phases is investigated using molecular dynamics and adaptive kinetic Monte Carlo simulations. One of the ... Continue reading "Kinetics of the formation of complex phases in steel"

AMS-03-03 Atomistic simulations of structural rearrangements at solid-solid interfaces

AMS-09-01 Properties and chemistry of the Fe and Zn interfaces

For a systematic understanding of corrosion protection it is necessary to obtain a detailed atomistic understanding of the bonding mechanisms and energetics ... Continue reading "Properties and chemistry of the Fe and Zn interfaces"

AMS-10-01 Development and application of tight binding and density functional methods for light elements in steels

A coherent transferable tight-binding (TB) parameterization of charge transfer and electronic potentials has yet to be developed for the Fe-C interaction. ... Continue reading "Development and application of tight binding and density functional methods for light elements in steels"

AMS-12-01 Development of analytic bond-order potentials for the simulation of complex intermetallic phases

AMS-12-02 Atomistic simulation of the kinetics of tcp formation

AMS-12-03 Application of tight-binding and bond-order potentials to interfaces and complex phases

Bond-order potentials (BOPs), which are based on the tight-binding approximation for determining the energy of a system of many interacting atoms, allow ... Continue reading "Application of tight-binding and bond-order potentials to interfaces and complex phases"

AMS-12-04 Silicon based thermoelectric materials. A high throughput combinatorial search.

The recent discovery of the high thermoelectric figure of merit (zT) around 650 K in the Mg₂(Si_1-x(IV)_x) solid solutions ... Continue reading "Silicon based thermoelectric materials. A high throughput combinatorial search."

AMS-12-05 The influence of light elements on precipitates of complex phases in steel

AMS-13-01 Charge transfer in the atomistic simulation of carbide and nitride nanocomposite coatings

AMS-13-02 Development and application of bond-order potentials for SiC-TiC nanocomposite coatings

CMD-03-01 Magnetic contributions to the free energy of metals: Application to the different phases of iron

A key quantity in fully characterizing the thermodynamic properties of materials and steels is the Helmholtz free energy of their individual structural ... Continue reading "Magnetic contributions to the free energy of metals: Application to the different phases of iron"

CMD-09-01 Multiscale simulations of H embrittlement in metals: Application to the HELP mechanism

The prospect of a hydrogen-based economy critically depends on the availability of structural materials that can withstand extended exposure to hydrogen. ... Continue reading "Multiscale simulations of H embrittlement in metals: Application to the HELP mechanism"