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

氧化物溶液包括冶金炉渣、岩浆和熔岩，以及构成地壳大部分的许多重要矿物、陶瓷、玻璃等。硫化物矿石和称为冰铜的熔融硫化物相对于许多金属的冶炼至关重要。在过程模拟中，对固液溶液的各种性质进行精确建模是必不可少的，其应用范围非常广泛，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，以了解地球无法到达的深处发生了什么，行星和星云如何形成，并开发具有成本效益，环境友好和节能的生产工艺和新型高科技材料。然而，从实验上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，因为所需的工作量随着组分的数量呈指数增长。因此，我们需要为每个特定的解决方案开发一个模型，该模型基于可用数据进行校准，然后可以准确地预测多组分解决方案的性质。 氧化物和硫化物溶液的建模是一项具有挑战性的任务。氧化物和特别是硅酸盐溶液在通过调整结构掺入许多不同阳离子的能力方面是非常非凡的。复杂的氧化物溶液通常有几个亚晶格，并揭示了一个强烈的倾向，内部和亚晶格短程有序，这是负责特定的物理性质。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、电和磁性质;短程有序强烈影响液态炉渣和冰铜的粘度和热力学性质。这种结构上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，否则插值、外推和预测几乎没有成功的机会。 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。我们的目标是模拟对地球科学和广泛的行业都很重要的主要解决方案。将建立不同性质之间的相关性，以便使用从一种性质的建模（特别是从热力学性质的建模）获得的结构信息来促进其他性质的建模。

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.