Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation

Corrosion has an important impact on the properties of metal materials. Copper (Cu), aluminum (Al) and niobium (Nb) are widely used in many important fields because of their excellent properties. However, all the three metals are prone to corrosion. In study, the corrosion behaviour of Cu and Al wer...

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Main Author:	Yang, Jun
Format:	Thesis
Language:	English English
Published:	2023
Subjects:	TA401-492 Materials of engineering and construction Mechanics of materials
Online Access:	https://eprints.ums.edu.my/id/eprint/39045/1/24%20PAGES..pdf https://eprints.ums.edu.my/id/eprint/39045/2/FULLTEXT..pdf
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id	my-ums-ep.39045
record_format	uketd_dc
institution	Universiti Malaysia Sabah
collection	UMS Institutional Repository
language	English English
topic	TA401-492 Materials of engineering and construction Mechanics of materials
spellingShingle	TA401-492 Materials of engineering and construction Mechanics of materials Yang, Jun Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
description	Corrosion has an important impact on the properties of metal materials. Copper (Cu), aluminum (Al) and niobium (Nb) are widely used in many important fields because of their excellent properties. However, all the three metals are prone to corrosion. In study, the corrosion behaviour of Cu and Al were systematically studied by experimental methods, and the corrosion mechanisms were analyzed by First-principles Calculation. Subsequently, the results of Cu and Al obtained were employed to predict the corrosion resistance of Nb films with different crystal orientations. Firstly, the electrochemical method was used to illustrate the corrosion resistance of Cu and Al with (100), (110) and (111) surfaces in 3.5wt% NaCl, 0.1M H2SO4 and 0.1M NaOH solution, respectively. Both the electrochemical impedance spectroscopy (EIS) and polarization curve results revealed that crystal orientation has significant effect to the corrosion resistance of Cu and Al. The order of corrosion resistance for copper was Cu(110) > Cu(100) > Cu(111), and for aluminium was Al(100) > Al(110) > Al(111). Moreover, the corrosion resistance sequence of Cu and Al was the same in 3.5wt% NaCl, 0.1M H2SO4, and 0.1M NaOH solution, suggesting that the solution type has no impact on the crystal orientation affecting the corrosion resistance of Cu and Al. Secondly, the surface energy, work function, Mulliken charge population analysis and vacancy formation energy were calculated through First-principles calculation to reveal the corrosion mechanism. The calculation results showed that the Mulliken charge distribution was closely related to the corrosion resistance. A higher value of Mulliken charge led to a greater number of electrons participating in the electrochemical reaction, which in turn resulted in a poorer corrosion resistance. The electron number on each atom on Cu(100), Cu(110), Cu(111) plane was 11.04 e, 10.94 e and 11.14 e, respectively. And the values of Al(100), Al(110), Al(111) was 2.96 e, 2.91 e and 2.99 e, respectively. The Mulliken value order was (111) > (100) > (110), indicating the corrosion resistance sequence was (110)> (100)> (111) for both Cu and Al. In addition, due to the vacancy effect of Al, the vacancy formation energy of Cu(100), Cu(110), Cu(111) were 6.76 eV, 6.71 eV and 7.38 eV, respectively. While the values of Al(100), Al(110), Al(111) were 5.11 eV, 4.63 eV and 5.32 eV, respectively. It indicated that the vacancy was easier to form on the surface of Al than Cu. In the early stage of corrosion process, the corrosion resistance was Al(110)> Al(100) >Al(111), which was controlled by surface effect. In the late period, the corrosion resistance order changed to Al(100)> Al(110) >Al(111), which controlled by surface effect and vacancy effect. To predict the corrosion resistance of Nb with (100), (112), (110) and (120) planes, the surface energy, work function, Mulliken charge population analysis and vacancy formation energy were also calculated through First-principles calculation. Based on the analysis results of Cu and Al, the Mulliken charge distribution was used to predict the corrosion resistance of Nb. Results showed the values of Mulliken charge on the surface atom for the four structures were 13.18 e, 13.13 e, 13.19 e and 13.21 e. Therefore, the order of corrosion resistance for niobium will be Nb(112) > Nb(100) > Nb(110) > Nb(120). This study implies that the First-principles calculation by Mulliken charge analysis and vacancy formation energy analysis can be used to explain the corrosion mechanism metals in different solutions. Moreover, metal-corrosion data can be used to explain the important development trend of metals through simulation approach.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Yang, Jun
author_facet	Yang, Jun
author_sort	Yang, Jun
title	Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
title_short	Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
title_full	Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
title_fullStr	Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
title_full_unstemmed	Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
title_sort	influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation
granting_institution	Universiti Malaysia Sabah
granting_department	Faculty Of Science And Natural Resources
publishDate	2023
url	https://eprints.ums.edu.my/id/eprint/39045/1/24%20PAGES..pdf https://eprints.ums.edu.my/id/eprint/39045/2/FULLTEXT..pdf
_version_	1804890364642852864
spelling	my-ums-ep.390452024-07-10T02:59:52Z Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation 2023 Yang, Jun TA401-492 Materials of engineering and construction. Mechanics of materials Corrosion has an important impact on the properties of metal materials. Copper (Cu), aluminum (Al) and niobium (Nb) are widely used in many important fields because of their excellent properties. However, all the three metals are prone to corrosion. In study, the corrosion behaviour of Cu and Al were systematically studied by experimental methods, and the corrosion mechanisms were analyzed by First-principles Calculation. Subsequently, the results of Cu and Al obtained were employed to predict the corrosion resistance of Nb films with different crystal orientations. Firstly, the electrochemical method was used to illustrate the corrosion resistance of Cu and Al with (100), (110) and (111) surfaces in 3.5wt% NaCl, 0.1M H2SO4 and 0.1M NaOH solution, respectively. Both the electrochemical impedance spectroscopy (EIS) and polarization curve results revealed that crystal orientation has significant effect to the corrosion resistance of Cu and Al. The order of corrosion resistance for copper was Cu(110) > Cu(100) > Cu(111), and for aluminium was Al(100) > Al(110) > Al(111). Moreover, the corrosion resistance sequence of Cu and Al was the same in 3.5wt% NaCl, 0.1M H2SO4, and 0.1M NaOH solution, suggesting that the solution type has no impact on the crystal orientation affecting the corrosion resistance of Cu and Al. Secondly, the surface energy, work function, Mulliken charge population analysis and vacancy formation energy were calculated through First-principles calculation to reveal the corrosion mechanism. The calculation results showed that the Mulliken charge distribution was closely related to the corrosion resistance. A higher value of Mulliken charge led to a greater number of electrons participating in the electrochemical reaction, which in turn resulted in a poorer corrosion resistance. The electron number on each atom on Cu(100), Cu(110), Cu(111) plane was 11.04 e, 10.94 e and 11.14 e, respectively. And the values of Al(100), Al(110), Al(111) was 2.96 e, 2.91 e and 2.99 e, respectively. The Mulliken value order was (111) > (100) > (110), indicating the corrosion resistance sequence was (110)> (100)> (111) for both Cu and Al. In addition, due to the vacancy effect of Al, the vacancy formation energy of Cu(100), Cu(110), Cu(111) were 6.76 eV, 6.71 eV and 7.38 eV, respectively. While the values of Al(100), Al(110), Al(111) were 5.11 eV, 4.63 eV and 5.32 eV, respectively. It indicated that the vacancy was easier to form on the surface of Al than Cu. In the early stage of corrosion process, the corrosion resistance was Al(110)> Al(100) >Al(111), which was controlled by surface effect. In the late period, the corrosion resistance order changed to Al(100)> Al(110) >Al(111), which controlled by surface effect and vacancy effect. To predict the corrosion resistance of Nb with (100), (112), (110) and (120) planes, the surface energy, work function, Mulliken charge population analysis and vacancy formation energy were also calculated through First-principles calculation. Based on the analysis results of Cu and Al, the Mulliken charge distribution was used to predict the corrosion resistance of Nb. Results showed the values of Mulliken charge on the surface atom for the four structures were 13.18 e, 13.13 e, 13.19 e and 13.21 e. Therefore, the order of corrosion resistance for niobium will be Nb(112) > Nb(100) > Nb(110) > Nb(120). This study implies that the First-principles calculation by Mulliken charge analysis and vacancy formation energy analysis can be used to explain the corrosion mechanism metals in different solutions. Moreover, metal-corrosion data can be used to explain the important development trend of metals through simulation approach. 2023 Thesis https://eprints.ums.edu.my/id/eprint/39045/ https://eprints.ums.edu.my/id/eprint/39045/1/24%20PAGES..pdf text en public https://eprints.ums.edu.my/id/eprint/39045/2/FULLTEXT..pdf text en validuser dphil doctoral Universiti Malaysia Sabah Faculty Of Science And Natural Resources

Influence of crystal orientation on the corrosion behaviour of copper, aluminium and niobium studied using first-principles calculation

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