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A study on the vibrational frequencies, elastic properties and sound velocities of vanadium spinel oxides AV2O4 (A = Mn, Fe and Zn) short-range non-Coulomb potential theoretical model
Bulletin of Materials Science ( IF 1.9 ) Pub Date : 2020-09-22 , DOI: 10.1007/s12034-020-02240-1
A K Kushwaha , R Khenata , A Bouhemadou , S Akbudak , R Ahmed

Owing to the fact of the AB2O4 spinel oxide’s chemical and thermal stability, and other intriguing properties make them suitable candidate materials for many applications, including chemical looping and catalytic reactions. To do our investigations, a short-range non-Coulomb potential theoretical model is used to calculate the zone-centre, elastic constants, infrared phonon mode frequencies, Raman phonon mode frequencies, velocities of the sound wave along the highly symmetric three crystallographic-axes and Debye temperature of the vanadium spinel oxides AV2O4 (A = Mn, Fe and Zn). The preliminary results of our calculations show that the interaction in the second neighbour (V–O) is much stronger than the interaction of the first neighbour (A–O). Moreover, from the analysis of the obtained results of elastic constants, the nature of the studied vanadium spinels are found to be ductile.

中文翻译:

钒尖晶石氧化物AV2O4(A=Mn、Fe和Zn)短程非库仑势理论模型的振动频率、弹性特性和声速研究

由于 AB2O4 尖晶石氧化物的化学和热稳定性以及其他有趣的特性,使其成为许多应用的合适候选材料,包括化学循环和催化反应。为了进行我们的研究,使用短程非库仑势理论模型来计算区域中心、弹性常数、红外声子模式频率、拉曼声子模式频率、声波沿高度对称的三个晶轴的速度和钒尖晶石氧化物 AV2O4(A = Mn、Fe 和 Zn)的德拜温度。我们计算的初步结果表明,第二个邻居(V-O)中的相互作用比第一个邻居(A-O)的相互作用强得多。而且,从弹性常数的所得结果分析,
更新日期:2020-09-22
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