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

包括新型多功能强材料——过渡金属（TM=Fe、Cr、Mn、Mo、W、Ti）硼化物的合成与研究

• 批准号: 231123579
• 负责人: Professorin Dr. Natalia Dubrovinskaia
• 金额: --
• 依托单位: Laboratorium für Kristallographie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2016-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/231123579?language=en
• 关键词: incude; synthesis; investigations; novel; multifunctional

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.

现代计算方法允许在计算机上进行材料设计，已经彻底改变了材料研究。虽然计算机模拟材料设计的目的是减少实验的数量，但对于材料发现来说，计算机模拟不可避免地要跟随实验。作为与in silico（拉丁语为“in silicon”）的类比，对于在静态高压下合成和研究化合物，我们引入术语in incude（拉丁语为“in anvil”），其指的是在砧座中进行的实验，包括从金刚石砧座单元到大体积压制技术的方法。在我们的项目过程中，我们将建立一个超大容量的压力机，并包括合成和研究新的多功能强材料，以提供验证在硅片预测。我们将集中在特定的过渡金属硼，TM-B（TM = Fe，Cr，Mn，Mo，W），系统，多功能强材料（特别是那些拥有极端的硬度，不寻常的弹性性能和超导性）已在最近的从头计算预测。我们的目的是找到重要的硼化物系统的压力-温度相图的一般原则和实验表征新合成的高压高温材料的物理性能。

项目成果

Nonicosahedral boron allotrope synthesized at high pressure and high temperature

高压高温合成非二十面体硼同素异形体

• DOI: 10.1103/physrevb.95.180102
• 发表时间: 2017
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: I. Chuvashova;E. Bykova;M. Bykov;V. Prakapenka;K. Glazyrin;M. Mezouar;L. Dubrovinsky;N. Dubrovinskaia
• 通讯作者: N. Dubrovinskaia

Novel non-magnetic hard boride Co5B16 synthesized under high pressure

• DOI: 10.1016/j.jallcom.2014.04.104
• 发表时间: 2014-09-25
• 期刊: JOURNAL OF ALLOYS AND COMPOUNDS
• 影响因子: 6.2
• 作者: Bykova, Elena;Tsirlin, Alexander A.;Dubrovinskaia, Natalia
• 通讯作者: Dubrovinskaia, Natalia