High-(P,T) properties of tantalum and titanium carbides and nitrides

钽和钛碳化物和氮化物的高（P、T）性能

• 批准号: 24942090
• 负责人: Professor Dr. Björn Winkler
• 金额: --
• 依托单位: Fachrichtung Mineralogie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/24942090?language=en
• 关键词: properties; tantalum; titanium; carbides; nitrides

We propose to study the structural response of TiC1-xNx (0 < x < 1) and the Ta-analogues to high (P,T) conditions by neutron diffraction experiments employing heatable¿ Paris-Edinburgh¿-type cells and quantum mechanical molecular dynamics simulations. Thermodynamic properties, including the melting behaviour, will be obtained by laser-heated diamond anvil cell experiments. Melting temperatures as a function of (P,T) will be obtained by visual in situ observation, while other thermodynamic properties will be derived from ex situ x-ray diffraction. Laser heated diamond anvil cell experiments will also be used to explore the possibility of inducing a self-propagating high-temperature synthesis (SHS) at high pressures. A successful demonstration of a SHS in a DAC would have important implications for high temperature studies of refractory compounds and would help to establish the use of a laser-heated DAC as a reaction chamber at extreme conditions. The determination of the structural response to high (P,T)-conditions from the neutron diffraction experiments would be used to evaluate the applicability of quantum mechanical MD to such extreme conditions, and would contribute to a deeper understanding of fundamental crystal chemical relations for a very large family of compounds

我们建议通过中子衍射实验可用的可用热巴黎 - 埃德堡细胞和量子机械分子动力学模拟来研究TIC1-XNX（0 <x <1）和Ta-Analogues对高（P，T）条件的结构反应。热力学特性（包括熔融行为）将通过激光加热的钻石砧细胞实验获得。熔融温度随（p，t）的函数将通过视觉原位观察获得，而其他热力学特性将源自Ex X射线衍射。激光加热的钻石砧细胞实验还将用于探索在高压下引起自传播的高温合成（SHS）的可能性。 DAC中SHS的成功证明对难治性化合物的高温研究具有重要意义，并有助于在极端条件下建立激光加热DAC作为反应室的使用。确定来自中子衍射实验的高（P，T）条件的结构响应将用于评估量子机械MD对这种极端条件的适用性，并将有助于更深入地了解基本化学关系的基本化学关系。