Efficient and highly accurate interatomic potentials for defect phase simulation (A06)

• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 409476157

In project A06, highly accurate and fast interatomic potentials are developed for the simulation of defect phases. The potentials developed in A06 will be used for simulations in other projects, especially in A02. Collaboration with projects A05, A07n, B04 and C05 is also planned. We plan to develop potentials for the systems Ni-Cu, Ni-Au and Ni-Nb as well as Ni-H and nickel in contact with water. For this purpose, a large number of high-throughput density functional theory calculations will be carried out, using strategies developed in the first funding period.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1394: Structural and Chemical Atomic Complexity: From Defect Phase Diagrams to Material Properties
• Applicant Institution: Rheinisch-Westfälische Technische Hochschule Aachen
• Project Heads: Professor Dr. Ralf Drautz; Dr. Liam Huber, until 4/2022; Professor Dr. Jörg Neugebauer, until 12/2023