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和量子力学分子动力学模拟来研究TiC 1-xNx（0 < x < 1）和Ta类似物对高（P，T）条件的结构响应。热力学性质，包括熔化行为，将通过激光加热金刚石对顶砧实验获得。熔融温度作为（P，T）的函数将获得通过视觉原位观察，而其他热力学性质将来自非原位X射线衍射。激光加热金刚石对顶砧实验也将用于探索在高压下诱导自蔓延高温合成（SHS）的可能性。一个成功的演示SHS在DAC将有重要的影响，高温研究的难熔化合物，并将有助于建立使用激光加热DAC作为反应室在极端条件下。从中子衍射实验中确定高（P，T）条件下的结构响应将用于评估量子力学分子动力学在这种极端条件下的适用性，并将有助于更深入地理解非常大的化合物家族的基本晶体化学关系