Modeling of thermodynamic and physical properties of oxide and sulfide solutions for applications in metallurgy and materials science

氧化物和硫化物溶液的热力学和物理性质建模，用于冶金和材料科学中的应用

基本信息

批准号：
RGPIN-2015-06231
负责人：
Decterov, Sergei
金额：
$ 2.19万
依托单位：
École Polytechnique de Montréal
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=614023
关键词：
Modeling thermodynamic physical properties oxide

项目摘要

Oxide solutions encompass metallurgical slags, magmas and lavas, many important minerals which make up most of the Earth crust, ceramics, glasses, etc. Sulfide ores and the molten sulfide phase called matte are of primary importance for smelting of many metals. Accurate modeling of various properties of solid and liquid solutions is essential in process simulation for a very wide range of applications including primary metals extraction, glass technology, conventional and functional ceramics, high tech materials, combustion, environmental science, corrosion control, waste management, etc. Most oxides and sulfides that we encounter are multicomponent solutions. We need to know the thermodynamic and physical properties of these solutions as functions of temperature, pressure and composition to understand what is going on in the inaccessible depths of the Earth, how planets and nebulae form, and to develop cost-effective, environmentally-friendly and energy-efficient production processes and novel high-tech materials. However, it is essentially impossible to study experimentally the thermodynamic and physical properties of all important solutions because the necessary amount of work increases exponentially with the number of components. Hence, we need to develop a model for each particular solution that is calibrated based on available data and can then accurately predict the properties of the multicomponent solution. Modeling of oxide and sulfide solutions is a challenging task. Oxide and particularly silicate solutions are quite extraordinary in their ability to incorporate many different cations by adjusting the structure. Complex oxide solutions often have several sublattices and reveal a strong tendency to inter- and intra-sublattice short-range ordering, which is responsible for specific physical properties. For example, the distribution of cations and defects between different sublattices defines volumetric, electrical and magnetic properties of ceramic phases; short-range ordering strongly affects viscosity and thermodynamic properties of liquid slags and mattes. This structural complexity must be reflected in the models. Unless the mathematical model for a particular property is based upon a realistic physical model, interpolations, extrapolations, and predictions have little chance of success. The project will involve the development and testing of new models for oxide and sulfide solutions that relate microscopic structural features to macroscopic thermodynamic behavior. The goal is to model the major solutions that are important for both the Earth science and a wide range of industries. The correlations between different properties will be established with a view to using the structural information obtained from the modeling of one property (particularly from the modeling of thermodynamic properties) to facilitate modeling of other properties.

氧化溶液冶金矿渣，岩浆和熔岩，许多重要的矿物质，这些矿物构成了大部分地壳，玻璃，硫化物矿石和十个称为Matted Matte的硫化物相对于许多金属的精确建模，这对于冶炼很重要。液体解决方案对于非常广泛的动作，玻璃技术，常规陶瓷，高科技，收缩，环境科学，矫正等的过程模拟至关重要。大多数是多组分溶液的氧化物和硫化物。开发成本效益，环境友好和能量效能的过程以及新型的高科技材料。为特定解决方案开发模型，该模型是根据可用数据进行校准的，并且可以直接预测多组分解决方案的属性。氧化物和苏尔特的建模是一个具有挑战性的任务。体积的短距离会影响液体渣和木材的粘度热力学特性。该项目将涉及将显微镜结构特征与MAC Roscopic热力学行为相关联的氧化物和硫化物溶液。从一个一个一个一个一个一个一个一个一个一个一个一个一个一个and One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One One的信息中获得的信息信息，以促进对其他特性的建模。