Bi Zhisheng, Li Kejiang, Jiang Chunhe, Zhang Jianliang, Ma Shufang, Alberto Conejo, Sun Minmin, Bu Yushan, Barati Mansoor, Ren Shan
School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, P. R. China.
Department of Materials Science and Engineering, University of Toronto, Toronto, Ontario M5S 3E4, Canada.
ACS Omega. 2022 Jun 6;7(24):21225-21232. doi: 10.1021/acsomega.2c02252. eCollection 2022 Jun 21.
Polymerization degree theory and traditional charge compensation theory are the most fundamental principles to understand the structure and properties of oxide melts. It can well explain the behavior characteristics of acidic oxides and basic oxides in a melt. However, the amphoteric behavior of oxides cannot be explained well by these two theories. Herein, the octahedral connection mode and the behavior of the amphoteric transition of TiO are analyzed by molecular dynamics simulation, and then, a calculation model which can quantitatively calculate the amphoteric transition of the oxide is established by analyzing a large number of data. On the basis of the model, a novel theory of supply and demand is put forward, which can explain the amphoteric transition behavior of oxides very well. To a great extent, the supply and demand theory makes up for the deficiency of the atomic structure theory of oxide melts and provides mechanism explanation and model prediction for the oxide amphoteric transformation behavior.
聚合度理论和传统电荷补偿理论是理解氧化物熔体结构和性质的最基本原理。它能很好地解释酸性氧化物和碱性氧化物在熔体中的行为特征。然而，这两种理论无法很好地解释氧化物的两性行为。在此，通过分子动力学模拟分析了八面体连接模式和TiO两性转变行为，然后，通过分析大量数据建立了一个能够定量计算氧化物两性转变的计算模型。基于该模型，提出了一种新颖的供需理论，该理论能很好地解释氧化物的两性转变行为。供需理论在很大程度上弥补了氧化物熔体原子结构理论的不足，为氧化物两性转变行为提供了机理解释和模型预测。
