An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti2AlC MAX Phase Ceramic Based on First-Principles Calculations

The present work introduced first-principles calculation to explore the substitution behavior of Ag atoms for Al or Ti atoms in the Ti2AlC MAX phase ceramic. The effect of Ag substitution on supercell parameter, bonding characteristic, and stability of the Ti2</s...

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Autores principales:	Guochao Wang, Jiahe Zhou, Weijian Chen, Jianguo Yang, Jie Zhang, Yanming He
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Ti<sub>2</sub>AlC MAX phase ceramic first-principles calculation substitution behavior bonding characteristic stability Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
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spelling	oai:doaj.org-article:26e380887b344368bc1367d78cfecb882021-11-25T18:16:06ZAn Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations10.3390/ma142270681996-1944https://doaj.org/article/26e380887b344368bc1367d78cfecb882021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/22/7068https://doaj.org/toc/1996-1944The present work introduced first-principles calculation to explore the substitution behavior of Ag atoms for Al or Ti atoms in the Ti<sub>2</sub>AlC MAX phase ceramic. The effect of Ag substitution on supercell parameter, bonding characteristic, and stability of the Ti<sub>2</sub>AlC was investigated. The results show that for the substitution of Ag for Al, the Al-Ti bond was replaced by a weaker Ti-Ag bond, decreasing the stability of the Ti<sub>2</sub>AlC. However, the electrical conductivity of the Ti<sub>2</sub>AlC was enhanced after the substitution because of the contribution of Ag 4<i>d</i> orbital electrons toward the density of states (DOS) at the Fermi level coupled with the filling of Ti <i>d</i> orbital electrons. For the substitution of Ag for Ti, new bonds, such as Ag-Al bond, Ag-C bond, Al-Al bond, Ti-Ti anti-bond, and C-C anti-bond were generated in the Ti<sub>2</sub>AlC. The Ti-Ti anti-bond was strengthened as well as the number of C-C anti-bond was increased with increasing the substitution ratio of Ag for Ti. Similar to the substitution of Ag for Al, the stability of the Ti<sub>2</sub>AlC also decreased because the original Al-Ti bond became weaker as well as the Ti-Ti and C-C anti-bonds were generated during the substitution of Ag for Ti. Comparing with the loss of Ti <i>d</i> orbital electrons, Ag 4<i>d</i> orbits contributed more electrons to the DOS at the Fermi level, improving the electrical conductivity of the Ti<sub>2</sub>AlC after substitution. Based on the calculation, the substitution limit of Ag for Al or Ti was determined. At last, the substitution behavior of Ag for Al or Ti was compared to discriminate that Ag atoms would tend to preferentially substitute for Ti atoms in Ti<sub>2</sub>AlC. The current work provides a new perspective to understand intrinsic structural characteristic and lattice stability of the Ti<sub>2</sub>AlC MAX phase ceramic.Guochao WangJiahe ZhouWeijian ChenJianguo YangJie ZhangYanming HeMDPI AGarticleTi<sub>2</sub>AlC MAX phase ceramicfirst-principles calculationsubstitution behaviorbonding characteristicstabilityTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 7068, p 7068 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Ti<sub>2</sub>AlC MAX phase ceramic first-principles calculation substitution behavior bonding characteristic stability Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	Ti<sub>2</sub>AlC MAX phase ceramic first-principles calculation substitution behavior bonding characteristic stability Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Guochao Wang Jiahe Zhou Weijian Chen Jianguo Yang Jie Zhang Yanming He An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
description	The present work introduced first-principles calculation to explore the substitution behavior of Ag atoms for Al or Ti atoms in the Ti<sub>2</sub>AlC MAX phase ceramic. The effect of Ag substitution on supercell parameter, bonding characteristic, and stability of the Ti<sub>2</sub>AlC was investigated. The results show that for the substitution of Ag for Al, the Al-Ti bond was replaced by a weaker Ti-Ag bond, decreasing the stability of the Ti<sub>2</sub>AlC. However, the electrical conductivity of the Ti<sub>2</sub>AlC was enhanced after the substitution because of the contribution of Ag 4<i>d</i> orbital electrons toward the density of states (DOS) at the Fermi level coupled with the filling of Ti <i>d</i> orbital electrons. For the substitution of Ag for Ti, new bonds, such as Ag-Al bond, Ag-C bond, Al-Al bond, Ti-Ti anti-bond, and C-C anti-bond were generated in the Ti<sub>2</sub>AlC. The Ti-Ti anti-bond was strengthened as well as the number of C-C anti-bond was increased with increasing the substitution ratio of Ag for Ti. Similar to the substitution of Ag for Al, the stability of the Ti<sub>2</sub>AlC also decreased because the original Al-Ti bond became weaker as well as the Ti-Ti and C-C anti-bonds were generated during the substitution of Ag for Ti. Comparing with the loss of Ti <i>d</i> orbital electrons, Ag 4<i>d</i> orbits contributed more electrons to the DOS at the Fermi level, improving the electrical conductivity of the Ti<sub>2</sub>AlC after substitution. Based on the calculation, the substitution limit of Ag for Al or Ti was determined. At last, the substitution behavior of Ag for Al or Ti was compared to discriminate that Ag atoms would tend to preferentially substitute for Ti atoms in Ti<sub>2</sub>AlC. The current work provides a new perspective to understand intrinsic structural characteristic and lattice stability of the Ti<sub>2</sub>AlC MAX phase ceramic.
format	article
author	Guochao Wang Jiahe Zhou Weijian Chen Jianguo Yang Jie Zhang Yanming He
author_facet	Guochao Wang Jiahe Zhou Weijian Chen Jianguo Yang Jie Zhang Yanming He
author_sort	Guochao Wang
title	An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
title_short	An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
title_full	An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
title_fullStr	An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
title_full_unstemmed	An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations
title_sort	investigation on substitution of ag atoms for al or ti atoms in the ti<sub>2</sub>alc max phase ceramic based on first-principles calculations
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/26e380887b344368bc1367d78cfecb88
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An Investigation on Substitution of Ag Atoms for Al or Ti Atoms in the Ti<sub>2</sub>AlC MAX Phase Ceramic Based on First-Principles Calculations

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