Herbertsmithite solution growth kinetics

• Applicant: Dr. Wolfram Miller
• Subject Area: Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Synthesis and Properties of Functional Materials
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 545634811

A joint effort of in-situ observation and kinetic Monte Carlo (KMC) simulations will be undertaken to gain a deeper understanding of the growth kinetics during the solution growth of Herbertsmithite single crystals. Herbertsmithite has become an archetype for quantum spin liquids (QSL) based on geometrical frustration. In order to exploit the QSL properties single crystals of high-quality are required. Thus, better understanding of the growth from aqueous solution would be a great step towards providing crystals of required quality and larger size. This comprises macrostep and island formation and in a later step also point defects. Besides the Zn-based Herbertsmithite we will also investigate the solution growth of MgCu3(OH)6Cl2, which is also a candidate for putative QSL systems. In-situ observations by differential interference contrast microscopy allows a direct comparison to the calculations by KMC. This provides the possibility to adapt the KMC model also without input from ab initio computations, which would not be available in the required quantity for a system of such complexity with a crystal/solution interface.

• DFG Programme: Research Grants
• International Connection: France
• Partner Organisation: Agence Nationale de la Recherche / The French National Research Agency
• Cooperation Partner: Professor Dr. Matias Velazquez