In incude synthesis and investigations of novel multifunctional strong materials - transition metal (TM=Fe, Cr, Mn, Mo, W, Ti) borides

• Applicant: Professorin Dr. Natalia Dubrovinskaia
• Subject Area: Synthesis and Properties of Functional Materials
• Term: from 2012 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 231123579

Modern computational methods, allowing in silico ("performed on computer") materials design, have already revolutionized materials research. Although in silico materials design aims at decreasing the number of experiments, for materials discovery the computer simulation is inevitably followed by experiment. As an analogy to in silico (Latin for "in silicon"), for synthesis and investigations of compounds at static high pressures we introduce the term in incude (Latin for "in anvil") which refers to experiments done in anvils and comprises methods ranging from diamond anvil cell to large volume press techniques. In course of our project we will build an ultra-large volume press and in incude synthesize and investigate novel multifunctional strong materials to provide verification of in silico predictions. We will concentrate on the particular transition metal-boron, TM-B (TM = Fe, Cr, Mn, Mo, W), systems, for which multifunctional strong materials (in particular those possessing extreme hardness, unusual elastic properties and superconductivity) have been predicted in recent ab initio calculations. We intend to find general fundamentals of the pressure-temperature phase diagrams of the important boride systems and experimentally characterize physical properties of newly synthesized high-pressure high-temperature materials.

• DFG Programme: Research Grants
• Major Instrumentation: 1200 Tonnen Oberkolbenpresse
• Instrumentation Group: 0850 Höchstdruckpressen, Tetraederpressen