Mechanical properties of β-MnO2 by DFT
Keywords:DFT, CASTEP, MnO2, Mechanical properties, Elastic constants
Beta manganese oxide nanorods (β-MnO2) were synthesized by the hydrothermal method. Scanning electron microscopy (SEM) and X-ray diffraction (XRD) confirmed the shape and crystalline phase, respectively. The theoretical mechanical properties were calculated by the density functional theory (DFT) using the CASTEP program. The optimization geometry of the unit cell was done, determining the elastic constants Cij, calculating the values of Young's modulus and shear, and the Poisson's ratio, among others. The results were compared with the values reported in the literature, finding a significant similarity among the parameters analyzed. The Cij relations indicated the acceptance of the Born criterion's, confirming the stability of the crystal structure of β-MnO2. The constant C44 and the volume and shear modulus showed large values, indicating a material with considerable hardness. This behavior was confirmed with the value obtained from the ratio of the volume modulus between the shear modulus by the Hill approximation. The understanding of the properties calculated in this study using CASTEP will allow obtaining additional parameters of optical and thermodynamic properties, among others, as well as the development of models and simulations that allow understanding and applying the acquired knowledge to real applications (experimental), e.g., in the removal of contaminants.
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