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

• 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: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=683535
• 关键词: Modeling; thermodynamic; physical; properties; oxide

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.

氧化溶液包含冶金渣，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，陶瓷，玻璃等。硫化物矿石和称为哑光的熔融硫化物相对于许多金属的冶炼至关重要。对于非常广泛的应用，包括原始金属提取，玻璃技术，常规和功能陶瓷，高科技材料，组合，环境科学，腐蚀，废物管理，废物管理等。我们需要了解这些溶液的热力学和物理特性是温度，压力和成分的功能，以了解地球深度不可接近的深度，行星和星云的形式如何，以及发展成本效益，环境环境友好和能源效率和能效的生产过程和新型高科技材料。但是，基本上不可能通过实验研究所有重要解决方案的热力学和物理特性，因为必要的工作量随组件的数量成倍增加。因此，我们需要为每个特定解决方案开发一个模型，该模型是根据可用数据进行校准的，然后可以准确预测多组分解决方案的性质。***氧化物和硫化物解决方案的建模是一项挑战任务。氧化物，尤其是硅树脂溶液在通过调整结构来结合许多不同阳离子的能力方面非常非凡。复杂的氧化物溶液通常具有多个转带，并揭示出强烈的间隔和内部内部短距离顺序的趋势，这是负责特定物理特性的。例如，不同sublattices之间的阳离子分布和缺陷定义了陶瓷相的体积，电和磁性。短距离排序强烈影响液体炉灶和哑光的粘度和热力学特性。这种结构复杂性必须反映在模型中。除非特定特性的数学模型基于现实的物理模型，否则插值，外推和预测几乎没有成功的可能性。目的是建模对地球科学和广泛行业都很重要的主要解决方案。将建立不同属性之间的相关性，以使用从一个属性（尤其是从热力学特性的建模）建模的结构信息来促进其他特性的建模。