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.

氧化物溶液包括冶金炉渣、岩浆和熔岩，以及构成大部分地壳、陶瓷、玻璃等的许多重要矿物。硫化物矿石和称为冰铜的熔融硫化物相对于许多金属的精确建模至关重要。固体和液体溶液的各种特性对于各种应用的过程模拟至关重要，包括原生金属提取、玻璃技术、传统和功能陶瓷、高科技材料、燃烧、环境科学、腐蚀控制、废物管理等***        *我们遇到的大多数氧化物和硫化物都是多组分溶液，我们需要了解这些溶液的热力学和物理性质（作为温度、压力和成分的函数），以了解正在发生的情况。在地球难以到达的深处，行星和星云是如何形成的，并开发具有成本效益、环保和节能的生产工艺和新型高科技材料，但基本上不可能通过实验进行研究。所有重要解决方案的热力学和物理性质，因为所需的工作量随着组件数量呈指数级增加，因此，我们需要为每个特定解决方案开发一个模型，该模型根据可用数据进行校准，然后可以准确预测其性质。 ***氧化物和硫化物溶液的建模是一项具有挑战性的任务。氧化物，特别是硅酸盐溶液，通过调整结构来结合许多不同的阳离子的能力非常出色。复杂的氧化物溶液通常具有多个亚晶格。揭示了亚晶格间和亚晶格内短程有序的强烈趋势，这决定了特定的物理性质，例如，不同亚晶格之间的阳离子和缺陷的分布定义了陶瓷相的体积、电学和磁学性质；排序强烈影响液体炉渣和冰铜的粘度和热力学性质，除非特定性质的数学模型基于现实的物理模型、插值、外推和计算。预测成功的机会很小。***       *该项目将涉及氧化物和硫化物溶液的新模型的开发和测试，这些模型将微观结构特征与宏观热力学行为联系起来，目标是对对两者都很重要的主要解决方案进行建模。将建立不同属性之间的相关性，以利用从一种属性建模（特别是从热力学属性建模）中获得的结构信息来促进其他属性的建模。