Ceramic materials with negative and close-to-zero coefficients of thermal expansion may open the avenue to the technologies that have so far been constrained by physical limitations concerned with the thermal stress or with the insufficient structural stability. Two important characteristics of NTE materials which could be used for the evaluation of the possible area and limitations of the sphere of application for negative thermal expansion (NTE) materials are the linear thermal expansion coefficient and the transition temperature from monoclinic to orthorhombic phase. In this study, the machine learning methods were involved in the analysis of experimental data for NTE oxide ceramics of AMO family (where is Mo, W, V or P while position may be accommodated by the wide range of metal cations). The models are characterized by the following statistical coefficients: the determination coefficient = 0.81 and prediction error = 1.170 for linear thermal expansion coefficient; the corresponding parameters for the phase transition temperature were assessed as 0.81 and 82.239, respectively. Ionic conductivity in this class of compounds has been discussed as a tandem functional characteristic, emphasizing the role of anharmonicity in both characteristics. The role of synthesis route and defect chemistry in NTE was analyzed. A conclusion on the expected enhancement of NTE resulted from the intentional introduction of cation A vacancies has been made. The principal possibility of combining two functional characteristics, - an ion conductor and a phase with negative thermal expansion, with some compromise in the characteristics of each of them is substantiated.

中文翻译：

---

具有负热膨胀系数且接近于零的 A2M3O12 系列氧化物陶瓷：基于机器学习的功能特性建模

具有负热膨胀系数且接近于零的陶瓷材料可能会为迄今为止受到与热应力或结构稳定性不足有关的物理限制所限制的技术开辟道路。 NTE 材料的两个重要特性可用于评估负热膨胀 (NTE) 材料的可能范围和应用范围的限制，即线性热膨胀系数和从单斜相到斜方相的转变温度。本研究采用机器学习方法对AMO族NTE氧化物陶瓷（其中Mo、W、V或P，位置可由多种金属阳离子调节）的实验数据进行分析。该模型具有以下统计系数：线性热膨胀系数的确定系数 = 0.81，预测误差 = 1.170；相变温度的相应参数分别评估为0.81和82.239。此类化合物中的离子电导率已作为串联功能特性进行讨论，强调了非调和性在这两种特性中的作用。分析了合成路线和缺陷化学在NTE中的作用。已经得出了由于有意引入阳离子 A 空位而导致 NTE 预期增强的结论。结合两种功能特性的主要可能性，即离子导体和具有负热膨胀的相，并在它们各自的特性上进行一些折衷，这一点已得到证实。