Mechanical properties of β-MnO2 by DFT
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) usi...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , |
|---|---|
| Μορφή: | Online |
| Γλώσσα: | spa |
| Έκδοση: |
Universidad Autónoma de Baja California
2021
|
| Διαθέσιμο Online: | https://recit.uabc.mx/index.php/revista/article/view/128 |
| Ετικέτες: |
Προσθήκη ετικέτας
Δεν υπάρχουν, Καταχωρήστε ετικέτα πρώτοι!
|
| id |
recit-article-128 |
|---|---|
| record_format |
ojs |
| spelling |
recit-article-1282022-10-26T18:34:01Z Mechanical properties of β-MnO2 by DFT Propiedades Mecánicas del β-MnO2 por DFT Gómez Murillo, María Alejandra Trujillo Navarrete, Balter DFT CASTEP MnO2 Mechanical properties Elastic constants DFT CASTEP MnO2 Propiedades mecánicas Constantes elásticas 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. Se sintetizaron nanovarillas de óxido de manganeso en fase cristalina beta (β-MnO2). Microscopía electrónica de barrido (SEM) y difracción de rayos-X (XRD) confirmaron la morfología y fase cristalina, respectivamente. Mediante la teoría del funcional de densidad (DFT), se calcularon las propiedades mecánicas teóricas de β-MnO2 con el programa CASTEP. Se realizó una optimización de la geometría de la celda unitaria, determinándose las constantes elásticas Cij, calculándose los valores del módulo de Young y de corte, y el coeficiente de Poisson, entre otros. Los resultados fueron comparados con los valores reportados en la literatura, encontrándose una significante similitud en los parámetros analizados. Las relaciones de Cij indicaron la aceptación de los criterios de Born, confirmando la estabilidad de la estructura cristalina de β-MnO2. La constante C44, así como el módulo de volumen y de corte, mostraron valores grandes, lo que indica un material con considerable dureza. Este comportamiento fue confirmado con el valor obtenido de la razón del módulo de volumen entre el módulo de corte por la aproximación de Hill. El entendimiento de las propiedades calculadas en este estudio usando CASTEP permitirá obtener parámetros adicionales de propiedades ópticas, termodinámicas, entre otras, así como el desarrollo de modelaciones y simulaciones que permitan entender y aplicar los conocimientos adquiridos a aplicaciones reales (experimentales), p. ej., en la remoción de contaminantes. Universidad Autónoma de Baja California 2021-10-01 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/html text/xml https://recit.uabc.mx/index.php/revista/article/view/128 10.37636/recit.v43224233 REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 4 No. 3 (2021): July-September; 224-233 REVISTA DE CIENCIAS TECNOLÓGICAS; Vol. 4 Núm. 3 (2021): Julio-Septiembre; 224-233 2594-1925 spa https://recit.uabc.mx/index.php/revista/article/view/128/241 https://recit.uabc.mx/index.php/revista/article/view/128/362 https://recit.uabc.mx/index.php/revista/article/view/128/363 Copyright (c) 2021 María Alejandra Gómez Murillo, Balter Trujillo Navarrete https://creativecommons.org/licenses/by/4.0 |
| institution |
RECIT |
| collection |
OJS |
| language |
spa |
| format |
Online |
| author |
Gómez Murillo, María Alejandra Trujillo Navarrete, Balter |
| spellingShingle |
Gómez Murillo, María Alejandra Trujillo Navarrete, Balter Mechanical properties of β-MnO2 by DFT |
| author_facet |
Gómez Murillo, María Alejandra Trujillo Navarrete, Balter |
| author_sort |
Gómez Murillo, María Alejandra |
| title |
Mechanical properties of β-MnO2 by DFT |
| title_short |
Mechanical properties of β-MnO2 by DFT |
| title_full |
Mechanical properties of β-MnO2 by DFT |
| title_fullStr |
Mechanical properties of β-MnO2 by DFT |
| title_full_unstemmed |
Mechanical properties of β-MnO2 by DFT |
| title_sort |
mechanical properties of β-mno2 by dft |
| description |
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. |
| publisher |
Universidad Autónoma de Baja California |
| publishDate |
2021 |
| url |
https://recit.uabc.mx/index.php/revista/article/view/128 |
| _version_ |
1792095340038455296 |
@UABCInstitucional
UABC_Oficial
@UABC_Oficial
Tel: +52 686 551 82 00
cienciaabierta@uabc.edu.mx