Yuan Huanli, Wang Chunyan, Gao Qilong, Zeng Gaojie, Guo Juan, Chao Mingju, Kawaguchi Shogo, Jia Yu, Liang Erjun
International Laboratory for Quantum Functional Materials of Henan, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450001, China.
School of Physics and Telecommunication Engineering, Zhoukou Normal University, Zhoukou 466001, China.
Mater Horiz. 2021 Aug 31;8(9):2562-2568. doi: 10.1039/d1mh00812a.
The chemical flexibility of AMO-based compounds enables the design of materials with versatile functionalities such as ferroelastic switching, ion conduction and negative thermal expansion (NTE) above the ferroelastic transition temperature (), which is promising for a variety of applications. Quantitative prediction of is essential but lacking. Herein we propose a concept of averaged effective electronegativity (AEE) and establish a linear relationship between the and AEE for AMO-based compounds. The linear scaling law is validated using first principles calculations of the effective charge on oxygen and its effectiveness is verified experimentally by designing high entropy compounds ScZrHfFeMoVO and a NTE compound ZrMoVPO with expected . Generalization of the linear scaling law to other NTE oxides with displacive phase transition is also demonstrated. The findings can be used as a simple and effective approach to guide the design of novel compounds with desired properties and .
基于AMO的化合物的化学灵活性使得能够设计出具有多种功能的材料，如铁弹性转变、离子传导以及高于铁弹性转变温度（）时的负热膨胀（NTE），这对于各种应用而言很有前景。对的定量预测至关重要但却缺乏。在此，我们提出了平均有效电负性（AEE）的概念，并建立了基于AMO的化合物的与AEE之间的线性关系。利用氧上有效电荷的第一性原理计算验证了线性标度律，并通过设计具有预期的高熵化合物ScZrHfFeMoVO和NTE化合物ZrMoVPO进行实验验证了其有效性。还证明了线性标度律对其他具有位移相变的NTE氧化物的通用性。这些发现可作为一种简单有效的方法，用于指导设计具有所需性能和的新型化合物。
