High pressure phenomenona and Materials Design

高压现象与材料设计

• 批准号: RGPIN-2016-04232
• 负责人: Tse, John
• 金额: $ 3.64万
• 依托单位: University of Saskatchewan
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2016
• 资助国家: 加拿大
• 起止时间: 2016-01-01 至 2017-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=614928
• 关键词: pressure; phenomenona; Materials; Design

The aim of scientific research is to unveil the rules of nature and then apply these rules to make accurate predictions or exploit them to engineer new materials that cannot be found in the natural environment. Towards this goal, we propose two related research themes. In our research we employ a synergic approach using theoretical modelling and experiment. We will tackle the challenging problem of the structure and properties of disordered systems such as substitutional alloys and glasses. Our strategy is to employ pressure, a versatile thermodynamics parameter to alter the structure and electronic properties and then study the effects. We will first investigate the electronic structures and structural transformation in well-defined disordered binary crystalline alloys. The short term objective is to develop a guiding model relating the change in the structure with the electron distribution. We will investigate the thermodynamic, physical, electronic properties of Fe crystalline and liquid alloys at the boundary of the core to better define the dynamics and composition of the Earth’s interior. This information will help to understand the heat transport and seismic activities and the overall geodynamics. A second research theme is commonly known as “Materials genome”, that is the discovery and design of new technological materials through advanced scientific computing. The property of a material is usually determined by more than one factor. The initial stage of this theme is to develop a practical numerical method and the software for simultaneous optimization of multiple variables. We will then test the method to predict new superhard and high performance thermoelectric materials.

科学研究的目的是揭示自然规律，然后应用这些规律做出准确的预测，或者利用它们来设计在自然环境中找不到的新材料。为了实现这一目标，我们提出了两个相关的研究主题。在我们的研究中，我们采用了协同的方法，使用理论建模和实验。我们将解决具有挑战性的问题的结构和无序系统，如替代合金和玻璃的性质。我们的策略是采用压力，一个通用的热力学参数来改变结构和电子性质，然后研究其影响。我们将首先研究有序二元晶体合金的电子结构和结构转变。短期目标是建立一个指导模型，将结构变化与电子分布联系起来。我们将研究铁晶体和液态合金在核心边界的热力学，物理，电子性质，以更好地定义地球内部的动力学和组成。这些信息将有助于了解热传输和地震活动以及整体地球动力学。第二个研究主题通常被称为“材料基因组”，即通过先进的科学计算发现和设计新的技术材料。材料的特性通常由一个以上的因素决定。本课题的初始阶段是开发一种实用的多变量同时优化的数值方法和软件。然后，我们将测试该方法来预测新的超硬和高性能热电材料。