ERA-Chemistry: Searching for ultra-incompressible materials: Formation and characterisation of binary and ternary period 6 transition metal borides at very high pressures and temperatures

ERA-Chemistry：寻找超不可压缩材料：在非常高的压力和温度下二元和三元周期 6 过渡金属硼化物的形成和表征

• 批准号: 251915678
• 负责人: Professor Dr. Björn Winkler
• 金额: --
• 依托单位: Institut für Allgemeine, Anorganische und Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/251915678?language=en
• 关键词: ERA; Chemistry; Searching; ultra; incompressible

One approach for the directed search for ultra-incompressible compounds is based on the idea that acombination of a high valence electron density in conjunction with covalent bonds should providecompounds with the desired properties. This has led to an extensive search for compounds containingheavy transition metal ions of period 6 (Ta,W,Re,Os,Ir) and a light element, such as carbon, nitrogen orboron. Some of these compounds, such as OsB2, have indeed shown outstanding physical properties, but several compounds, which are thought to be very promising, such as a rhenium boride with a B:Re ratio > 2, have not been synthesized yet. It is well established that high pressure/high temperature conditions may lead to unusual bonding environments and new structure types. However, our knowledge of the high pressure behavior of binary period 6 transition metal borides is rather limited. While the corresponding carbides and nitrides are well investigated, no in-situ synthesis studies of borides at extreme p,T-conditions have been published yet and hence our knowledge of the p,T-phase stabilities of binary and ternary period 6 transition metal borides is extremely limited. Hence, the current proposal focusses on understanding phase-relations, structures and properties of binary and ternary period 6 transition metal borides obtained at very high pressures and temperatures in laser heated diamond anvil cells and large-volume high pressure devices, complemented by mechanochemically activated synthesis with high speed ball milling and density functional theory based atomistic model calculations. Samples will be characterized by numerous techniques, including microcalorimetry, vibrational spectroscopy and neutron diffraction on isotopically enriched compounds. The project fully exploits the complementary expertise and available experimental equipment in Innsbruck and Frankfurt and promises to yield novel compounds, a deeper understanding of the crystal chemistry of borides and possibly a route to synthesize materials with outstanding properties.

针对超压缩化合物的定向搜索方法的一种方法是基于这样的想法：高价电子密度与共价键结合的结合应与所需属性相结合。这导致了对含有6个时期6（TA，W，RE，OS，IR）的化合物的广泛搜索，并搜索了一个轻元素，例如碳，氮或氮。这些化合物中的一些（例如OSB2）确实显示出出色的物理特性，但是几种被认为非常有前途的化合物，例如B：RE比率> 2的硼化物rhenium boride尚未合成。众所周知，高压/高温条件可能会导致异常的粘结环境和新的结构类型。但是，我们对二元期6过渡金属硼的高压行为的了解相当有限。虽然对相应的碳化物和氮化物进行了充分的研究，但在极度P处的硼化物尚无原位合成研究，但T条件尚未发表，因此我们对P，二进制和三元期6过渡金属硼的T相稳定性的了解非常有限。因此，目前的提议集中在理解二元和三元期6过渡金属的相关性，结构和特性上，在激光加热的钻石砧细胞和大型高压高压设备中获得的高压力和温度获得，并通过机械化学激活的高速激活的速度激活的高压与密度铣削和密度的基于密度的功能模型的模型计算。样品将以许多技术为特征，包括微钙化，振动光谱和同位素富集化合物的中子衍射。该项目完全利用了因斯布鲁克和法兰克福的互补专业知识和可用的实验设备，并承诺产生新颖的化合物，对硼化物的晶体化学的更深入的了解，并可能是合成具有出色特性的材料的途径。

项目成果

Compressibility, microcalorimetry, elastic properties and EELS of rhenium borides

• DOI: 10.1016/j.solidstatesciences.2018.02.016
• 发表时间: 2018-07
• 期刊: Solid State Sciences
• 影响因子: 3.5
• 作者: C. Neun;Benedikt Petermueller;L. Bayarjargal;W. Morgenroth;M. Avalos-Borja;H. Silva-Pereyra;D. Spahr;Felix Schmuck;V. Milman;H. Huppertz;B. Winkler

Effect of ball to powder ratio on the mechanosynthesis of Re2C and its compressibility

球粉比对Re2C机械合成及其可压缩性的影响

• DOI: 10.1016/j.jallcom.2019.151867
• 发表时间: 2019
• 期刊: Journal of Alloys and Compounds
• 影响因子: 6.2
• 作者: A. Martinez-Garcia;A.K. Navarro-Mtz;C. Neun;L. Bayarjargal;W. Morgenroth;E. Lopez-Vazquez;M. Avalos-Borja;B. Winkler;E.A. Juarez-Arellano
• 通讯作者: E.A. Juarez-Arellano