Funding

High-pressure synthesis of novel nitrogen (N) – halogen (Hal) compounds: binary N-Hal and ternary H-N-Hal (Hal = F, Cl, Br, I)

Funder: German Research Foundation (DFG), Bonn
Subject Area: Solid State and Surface Chemistry, Material Synthesis
Grant number: 526080028
URL: https://gepris.dfg.de/gepris/projekt/526080028
Term: since 2023

Project Description:
Nitrides are an important class of inorganic materials, which exhibit outstanding chemical and physical properties. Recently, application of high-pressure high-temperature (HPHT) synthesis techniques has broken previously established paradigms and considerably enriched nitrogen chemistry. The goal of the project is the HPHT synthesis and systematic study of crystal chemistry and physical properties of binary N-Hal and ternary H-N-Hal (Hal = F, Cl, Br, I) compounds. The synthesis will be realized in laser-heated diamond anvil cells (DACs) from various precursors, and the reaction products will be studied using single-crystal X-ray diffraction and Raman spectroscopy, combined with theoretical calculations for a deeper insight into the nature of the chemical bonding and mechanical and electronic properties. We intend to reveal the relationships between synthetic conditions, chemical bonding, structure, and properties of the novel compounds, which will enable to generalize our own observations and previously available data on high-pressure nitrogen chemistry and formulate crystal-chemical principals governing the formation and behavior of nitrogen and halogen containing compounds at extreme conditions.

Project Team members:

• PI: Natalia Dubrovinskaia
• Leonid Dubrovinsky
• Andrey Aslandukov 
  

Unraveling the Exotic Chemistry of High-Pressure Nitrogen Compounds

Funder: German Research Foundation (DFG), Bonn
Subject Area: Experimental Condensed Matter Physics and Chemistry
Grant number: 456543021
URL: https://gepris.dfg.de/gepris/projekt/456543021
Term: since 2021

Project Description:

This research project aims at studying the high pressure behavior of nitrogen with pnictogen (As, Sb), chalcogen (O) and halogen (F) elements, as of now largely unexplored. In particular, the chosen elements are especially well-adapted to uncover novel nitrogen homoatomic cations (O, F) and covalently-bonded heteroatomic species (As, Sb), both of which are thus far singularly absent at high densities. The objectives of this experimental research project are to 1) investigate the high pressure chemistry of nitrogen with arsenic, antimony, oxygen and fluorine to discover novel compounds composed of nitrogen homoatomic cations and heteroatomic species; 2) characterize at high pressure the compounds’ crystal structure and electronic properties; 3) formulate crystal chemical principals governing their synthesis under extreme conditions; and 4) establish a direct link between their crystal chemistry and their physical properties, revealing their potential for the design of next-generation technological materials.

Project Team members:

• PI: Dominique Laniel
• Leonid Dubrovinsky
• Natalia Dubrovinskaia
• Bjoern Winkler (Goethe University Frankfurt am Main, Germany)
• Thomas Meier (HPSTAR, China)

Hydrogen Bonds under Extreme Conditions: Nuclear Quantum Effects and Hydrogen Bond Symmetrisation Probed with 1 H-NMR in Diamond Anvil Cells

Funder: German Research Foundation (DFG), Bonn
Subject Area: Experimental Condensed Matter Physics
Grant number: 421754429
URL: https://gepris.dfg.de/gepris/projekt/421754429
Term: since 2019

Project Description:

Hydrogen bonds are ubiquitous in nature and often influence structural and electronic properties of hydrogen bonded materials to a degree which is still not fully understood. This class of materials include numerous minerals and materials within the Earth and planetary bodies; thus, investigations of pressure effects on H-bonds are not only important for basic physics and chemistry, but also matter greatly for geo-and planetary sciences on a macroscopic "global scale". Therewith, in this proposal, rarely observed pressure induced nuclear quantum effects occurring even at ambient temperatures will be investigated on the example of high pressure ices and hydrous minerals, by means of a newly developed high pressure NMR technique in diamond anvil cells (DACs). These methods provide a singular vantage point of these exotic quantum phenomena, which cannot be detected with  comparable spectroscopic methods used within the high pressure research community. To this extent, the elusive transition from high pressure ice VII to X will be investigated, which has been reported to occur between 70 and 150 GPa. Within this pressure range, the symmetric double-well potential of the hydrogen bond allows for proton tunneling across the energy barrier. Elucidation of these combined effects might answer some of the most
controversial questions in modern high pressure sciences, such as the hydrogen transport into regions of Earth's interior. Hydrogen bond symmetrisation is expected to be a general feature in high-pressure behaviour of different compounds (particularly delta-AlOOH, MgSi2O6H2, FeOOH), and by studying them at megabar pressures by means of NMR (and complimentary techniques like single-crystal X-ray diffraction and vibrational spectroscopies), we expect to reveal regularities in pressure induced proton nuclear quantum effects in H-bonds.

Project Team members:

•  PI: Thomas Meier
•  Leonid Dubrovinsky
•  Natalia Dubrovinskaia
•  Saiana Khandarkhaeva

Structural studies on submicron crystals at extreme conditions: Single-crystal X-ray diffraction at pressures above 200 GPa and variable high temperatures
  

Funder: Federal Ministry of Education and Research (BMBF), Germany

Subject Area: Experimental Condensed Matter Physics
Term: 2018-2021

Project Description:

The technological focus of this project is on the development of instrumentation and methodology for single-crystal X-ray diffraction on micron- and submicron-size samples at the P02.2 at PETRAIII. We will build X-ray diffractometer to enable and advance single-crystal diffraction on unprecedentedly small samples at high pressure – high temperature conditions not yet available in in-house laboratories or at any of the existing 3^rd generation X-ray sources. To achieve target pressures and temperatures, we will specially design beveled DART diamond anvils for pressure generation and develop the methodology of in situ pulsed laser-heating at pressures above 200 GPa. The ultimate scientific goal of the project is to enable qualitatively new understanding of the behavior of materials by greatly enhancing the pressure-temperature range achievable in the experiments.

Project Team members:
 

• PI: Natalia Dubrovinskaia
• Co-PI: Leonid Dubrovinsky
• Co-PI: Hanns-Peter Liermann (DESY; Germany)
• Konstantin Glazyrin (DESY)
• Anna Pakhomova (DESY)
• Georgios Aprilis
• Timofey Fedotenko
• Elena Bykova (Geophysical Laboratory, Washington D.C.)
• Maxim Bykov (Geophysical Laboratory, Washington D.C.)
• Alexander Laskin (AdlOptica GmbH, Berlin, Germany)

Fundamental understanding of electronic transitions in platinum group metals and alloys from high-pressure experiment and ab initio theory
  

Funder: German Research Foundation (DFG), Bonn
Grant number: 338621729
URL: https://gepris.dfg.de/gepris/projekt/338621729?language=en
Subject Area:  Experimental Condensed Matter Physics
Term: since 2017

Project Description:

The behavior of matter at extreme conditions is fascinating. Compression gives rise to a qualitative modification of properties of matter, such as structural and magnetic phase transitions, transformation from ferromagnetism to superconductivity, forming new super-states of matter, and other phenomena. The ultimate goal of the project is to study the phase relations, structures, and thermoelastic properties of platinum group metals (PGMs) and their alloys at multimegabar pressure, 200 GPa and above, and variable temperatures by means of in situ powder and single crystal X-ray diffraction in externally and laser heated DACs (and dsDACs) combined with advanced theoretical simulations. We will establish regularities in the high-pressure behavior of PGMs and their alloys with focus on the detection of electronic transitions, including a novel pressure induced core-level crossing transition.

Project Team members:
 

• PI: Natalia Dubrovinskaia
• PI: Leonid Dubrovinsky
• Igor Abrikosov (Linköping University, Sweden)
• Hanns-Peter Liermann (DESY; Germany)
• Konstantin Glazyrin Liermann (DESY)
• Anna Pakhomova (DESY)
• Georgios Aprilis
• Timofey Fedotenko
• Alexander A. Tsirlin (University of Augsburg, Augsburg, Germany)
• Dr. Kirill V. Yusenko (BAM Federal Institute of Materials Research and Testing, Berlin, Germany)

Super-Earth's Mantle Forming Materials at Static Pressures over 500 GPa and High Temperatures

Subproject of FOR 2440: “Matter Under Planetary Interior Conditions - High-Pressure, Planetary and Plasma Physics”

Funder: German Research Foundation (DFG), Bonn
URL:https://gepris.dfg.de/gepris/projekt/329508115
Subject Area: Geochemistry, Mineralogy and Crystallography
Term: since 2017

Project Description:

Investigating the phase diagrams, chemical stability and equations of state of materials possibly forming interiors of extraterrestrial super-Earth type planets is essential to model their dynamics, evolution, and habitable potential. Bridgmanite (silicate perovskite, PV), post-perovskite (CaIrO₃-type, PPV) silicate, possible products of the breakdown of the PPV phase, and ferropericlase (Mg,Fe)O, are considered to be key components of the mantle of super-Earths. We propose to study behavior of these minerals and materialsutilizing new developments in double-stage diamond anvil cell technique (dsDAC, generating static pressures in excess of 500 GPa) coupled with X-ray diffraction facilities (at PETRA III and the European XFEL). We expect to collect comprehensive mineral physics data on equations of state, phase transformations, phase relations, and structures of the major constituents of rocky and super-Earth planets.

Project Team members:

• PI: Leonid Dubrovinsky
  
• Co-PI: Natalia Dubrovinskaia
  
• Hanns-Peter Liermann (DESY; Germany)
• Saiana Khandarkhaeva

Chemical reactions between carbonates and the pyrolite mantle and the origin of ultra-deep diamonds

Subproject of FOR 2125:  "Structures, properties and reactions of carbonates at high temperatures and pressures" , Phase 2

Funder: German Research Foundation (DFG), Bonn
Grant number: 242495784
URL:https://gepris.dfg.de/gepris/projekt/264051912
Subject Area: Geosciences
Term: since 2015, Phase 2.

Project Description:

Despite the number of studies performed at conditions of the Earth's mantle, very little (if something at all) is known about the carbon solubility and/or carbon-silicon substitution in major lower mantle silicates - bridgmanite (the most abundant mineral in the Earth) and CaSiO₃ perovskite. Our and other groups investigations (in framework of the first funding period) of carbonate's behaviour at high pressures and temperatures reveal the formation of numerous compounds containing CO₄-units. These works pointed out drastic changes in the crystal chemistry of carbonates above approximately 70 GPa and 2000 K. The novel observations on silica and carbon-bearing systems strongly suggest carbon may possibly be incorporated in Mg-, Fe-, Al-bearing or Ca-silicate perovskites, or even form silicate-carbonate phase(s) in the lowermost part of the lower mantle, and maybe in other regions of the Earth in its earlier stages of formation, when temperatures were higher. One of the major aims of this project is therefore the experimental investigation of possible carbon incorporation in (Mg,Fe)(Si,Al)O₃ (bridgmanite) and CaSiO₃ perovskite and/or the formation of complex compounds, containing both CO₄ and SiO₆ groups, at conditions of Earth's lower mantle. If carbon can really dissolve into silicate perovskites, it would have a major impact on our understanding of the deep carbon cycle, possible deep carbon reservoirs, and processes which may be capable of recycling a big amount of carbon deep inside the Earth.

Project Team members:

• PI: Leonid Dubrovinsky
  
• Co-PI: Natalia Dubrovinskaia
  
• Iuliia Koemets

GRK 2156:  Deep Earth Volatile Cycles
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Funder: German Research Foundation (DFG), Bonn
DFG Programme: International Research Training Groups
International Connection: Japan
Foreign institution: Tohoku University
Grant number: 270542396
URL: https://gepris.dfg.de/gepris/projekt/270542396?language=en
Subject Area: Geochemistry, Mineralogy and Crystallography
Term: since 2016
Website: http://www.deepearthvolatiles.de/
Spoke person: Daniel J. Frost

Project Description:

Biological and hydrological activity cause volatiles to be rapidly exchanged between surface reservoirs, forming the life-sustaining water, carbon and nitrogen cycles; however, volatiles are also exchanged between the surface and the Earth's interior as a result of plate tectonic processes. As the Earth's mantle - the essentially solid silicate region of the interior - comprises by far the largest terrestrial reservoir for most volatile elements, it has an enormous capacity to influence the surface availability of these elements over geological time. Volatiles within the Earth also influence physical properties that likely regulate the very plate tectonic processes responsible for their deep transport cycle. Understanding the interdependence between the geochemical and geodynamic behaviour of volatiles, in addition to quantifying how volatiles are transported, stored and expelled from the interior, are key challenges in illuminating the unique long-term sustaining mechanisms of our planet. In this international research training group, doctoral researchers will be given in depth training in modern experimental and modelling techniques employed in solid Earth geosciences in a structured learning programme. At the same time they will pursue independent research to understand the cycling of volatile elements (principally C, H and N) through the entire Earth. Common mechanisms, tectonic settings and the study of different aspects of the same volatile cycle will provide natural cohesion to the graduate school. An important contrast to previous work will be the recognition that volatile components are rarely mobilised in the Earth as individual components but form mixed and often complex phases with properties, which are currently poorly constrained. Integrated models will be developed to describe the cycling of volatile elements based on high pressure and temperature experimental data supported by geodynamic and thermodynamic calculations in addition to geochemical and geophysical observations, for which TU expertise will be crucial. Advances in high pressure research rely on technological developments, which will be pursued through international group projects operating over the course of the school in parallel to independent research. These team efforts will benefit from the complimentary areas of expertise of UBT and TU.

Team members among participating scientists:

• Natalia Dubrovinskaia
• Leonid Dubrovinsky
• Egor Koemets

Chemical reactions between carbonates and pyrolite mantle and the origin of ultra-deep diamonds

Funder: German Research Foundation (DFG)
Grant number: 264051912
​2015-2019

Single crystal crystallography at extreme pressures and temperatures in pulsed laser heated diamond anvil cells

Bundesministerium für Bildung und Forschung (Bonn)
2016-2019

Characterization of exotic electronic und structural states of matter at extreme conditions: IR- und THz-Spectroscopy at high and ultra-high pressures and variable temperature

Bundesministerium für Bildung und Forschung (Bonn)
2013-2016

In incude synthesis and investigations of novel multifunctional strong materials - transition metal (TM=Fe, Cr, Mn, Mo, W, Ti) borides
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Funder: German Research Foundation (DFG)
Grant number: 231123579
2012-2017
   

Materials Physics and Technology at Extreme Conditions

Funder: German Research Foundation (DFG)
Grant number: 192319517
DFG Programme: Heisenberg Professorships

B, B-C and B-N compounds at high pressures and high temperatures

Funder: German Research Foundation (DFG)
Grant number: 141211323
2009-2014

Elasticity or iron and iron-based alloys at conditions of the Earth`s and planetary cores

Funder: German Research Foundation (DFG)
Grant number: 139716461
2009-2014