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: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=648901
• 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渣、岩浆和熔岩、许多组成地壳的重要矿物、陶瓷、玻璃等。硫化物矿石和熔融的硫化物相（称为冰砂）对许多金属的熔炼具有重要意义。固体和液体溶液的各种特性的精确建模在过程模拟中是必不可少的，用于非常广泛的应用，包括初级金属提取，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。我们需要知道这些溶液的热力学和物理性质，如温度、压力和成分的函数，以了解在地球难以到达的深处发生了什么，行星和星云是如何形成的，并开发成本效益高、环保和节能的生产工艺和新型高科技材料。然而，通过实验研究所有重要溶液的热力学和物理性质基本上是不可能的，因为所需的功随着组分的数量呈指数增长。因此，我们需要为每个特定的溶液开发一个模型，该模型基于可用的数据进行校准，然后可以准确地预测多组分溶液的性质。氧化物和硫化物溶液的建模是一项具有挑战性的任务。氧化物溶液，特别是硅酸盐溶液，通过调整结构，能够吸收许多不同的阳离子，这是非常了不起的。复杂的氧化物溶液通常有几个亚晶格，并且显示出亚晶格之间和亚晶格内部的短程有序的强烈倾向，这是导致特定物理性质的原因。例如，不同亚晶格之间阳离子和缺陷的分布决定了陶瓷相的体积、电学和磁性能；短程有序对液态渣和冰砂的粘度和热力学性质有很大影响。这种结构的复杂性必须反映在模型中。除非特定属性的数学模型是基于现实的物理模型，否则内插、外推和预测几乎没有成功的机会。该项目将涉及开发和测试氧化物和硫化物溶液的新模型，这些模型将微观结构特征与宏观热力学行为联系起来。目标是建立对地球科学和广泛的行业都很重要的主要解决方案的模型。将建立不同性质之间的相关性，以便利用从一种性质的建模中获得的结构信息（特别是从热力学性质的建模中获得的信息）来促进其他性质的建模。