High pressure phenomenona and Materials Design

高压现象与材料设计

基本信息

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：
2017
资助国家：
加拿大
起止时间：
2017-01-01 至 2018-12-31
项目状态：
已结题

来源：
https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=633363
关键词：
pressure phenomenona Materials Design

项目摘要

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。在研究中，我们将采用理论建模和实验的协同方法来解决无序系统（例如替代合金和玻璃）的结构和性能的挑战性问题。我们的策略是利用压力（一种通用的热力学参数）来改变结构和电子。属性，然后研究我们将首先研究明确的无序二元晶体合金中的电子结构和结构转变，短期目标是开发一个将结构变化与电子分布联系起来的指导模型。地核边界铁晶体和液态合金的特性，以更好地定义地球内部的动力学和成分，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。 “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，材料的特性通常由多个因素决定，该主题的初始阶段是开发一种实用的数值方法和同时进行的软件。然后我们将测试该方法来预测新型超硬和高性能热电材料。