高熵氧化物(MgCoNiCuZn)O热力学性能第一性原理研究

First Principle Study on Thermodynamic Properties of (MgCoNiCuZn)O High-Entropy Oxides

高熵氧化物是近年来发展起来的氧化物材料体系,新型的高熵(MgCoNiCuZn)O晶体材料,是一种具有优异性能的单相高熵陶瓷材料,由于其机构中原子的无序性使得其在热电应用方面展现出优异的性能,在储能材料、电极材料等领域将有着广阔的应用前景,然而目前对于其制备的研究较多,但是对于热力学性质研究较少,热力学的研究主要描述物质的物理性质和热辐射之间的关联,具有高度的可靠性和普遍性,文章利用特殊准随机结构(SQS)建模,基于密度泛函理论第一性原理方法,采用准谐近似Debye-Grüneise模型,对该高熵氧化物(MgCoNiCuZn)O的热力学性质包括熵、体模量、热膨胀、等压热容、等温热容等进行了研究。

High entropy oxide is an oxide material system developed in recent years. A new type of high entropy(MgCoNiCuZn) O crystal material is a single-phase high entropy ceramic material with excellent performance. Due to the disorder of atoms in its mechanism,it shows excellent performance in thermoelectric applications and will have broad application prospects in energy storage materials,electrode materials and other fields. At present, there are many studies on its preparation, however, there is little research on thermodynamic properties. Thermodynamic research mainly describes the correlation between physical properties of substances and thermal radiation, which is highly reliable and universal. This paper uses special quasi random structure(SQS) modeling, based on the first principle method of density functional theory, and adopts Quasi-harmonic approximate Debye-Grüneisen model to study the thermodynamic properties of this high entropy oxide(MgCoNiCuZn) O, including entropy, bulk modulus, thermal expansion isobaric heat capacity and isothermal heat capacity were studied.