Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations

Corrosion resistance of rare earth monosilicates (RE(2)SiO(5), RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) in water vapor has been studied using the first-principles calculations. The results show that the water vapor corrosion resistance of RE(2)SiO(5) demonstrates the following order: Sc(2)SiO(5) >...

Descripción completa

Detalles Bibliográficos
Autores principales: Han, Jing, Wang, Yanfei, Liu, Rongjun, Jiang, Di
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6197324/
https://www.ncbi.nlm.nih.gov/pubmed/30364614
http://dx.doi.org/10.1016/j.heliyon.2018.e00857
_version_ 1783364742537019392
author Han, Jing
Wang, Yanfei
Liu, Rongjun
Jiang, Di
author_facet Han, Jing
Wang, Yanfei
Liu, Rongjun
Jiang, Di
author_sort Han, Jing
collection PubMed
description Corrosion resistance of rare earth monosilicates (RE(2)SiO(5), RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) in water vapor has been studied using the first-principles calculations. The results show that the water vapor corrosion resistance of RE(2)SiO(5) demonstrates the following order: Sc(2)SiO(5) > Dy(2)SiO(5) > Y(2)SiO(5) > Ho(2)SiO(5) > Er(2)SiO(5) > Yb(2)SiO(5) > Tm(2)SiO(5) > Lu(2)SiO(5). To further improve their water vapor resistance, a doping strategy has been employed for the first time. Two scenarios have been investigated: one is a half mole proportion of substitution of various rare earth elements for Yb in the Yb(2)SiO(5) lattice; the other is a half mole fraction substitution of rare earth elements in RE(2)SiO(5) (RE = Lu, Yb, Er and Y) by scandium. It is unveiled that the water vapor resistance of YbScSiO(5) and YScSiO(5) has been greatly improved in contrast to other rare earth monosilicates. The current study provides guidelines for the selection of environmental barrier coatings with a better water vapor corrosion resistance.
format Online
Article
Text
id pubmed-6197324
institution National Center for Biotechnology Information
language English
publishDate 2018
publisher Elsevier
record_format MEDLINE/PubMed
spelling pubmed-61973242018-10-24 Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations Han, Jing Wang, Yanfei Liu, Rongjun Jiang, Di Heliyon Article Corrosion resistance of rare earth monosilicates (RE(2)SiO(5), RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) in water vapor has been studied using the first-principles calculations. The results show that the water vapor corrosion resistance of RE(2)SiO(5) demonstrates the following order: Sc(2)SiO(5) > Dy(2)SiO(5) > Y(2)SiO(5) > Ho(2)SiO(5) > Er(2)SiO(5) > Yb(2)SiO(5) > Tm(2)SiO(5) > Lu(2)SiO(5). To further improve their water vapor resistance, a doping strategy has been employed for the first time. Two scenarios have been investigated: one is a half mole proportion of substitution of various rare earth elements for Yb in the Yb(2)SiO(5) lattice; the other is a half mole fraction substitution of rare earth elements in RE(2)SiO(5) (RE = Lu, Yb, Er and Y) by scandium. It is unveiled that the water vapor resistance of YbScSiO(5) and YScSiO(5) has been greatly improved in contrast to other rare earth monosilicates. The current study provides guidelines for the selection of environmental barrier coatings with a better water vapor corrosion resistance. Elsevier 2018-10-17 /pmc/articles/PMC6197324/ /pubmed/30364614 http://dx.doi.org/10.1016/j.heliyon.2018.e00857 Text en © 2018 Published by Elsevier Ltd. http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Article
Han, Jing
Wang, Yanfei
Liu, Rongjun
Jiang, Di
Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title_full Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title_fullStr Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title_full_unstemmed Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title_short Study on water vapor corrosion resistance of rare earth monosilicates RE(2)SiO(5) (RE = Lu, Yb, Tm, Er, Ho, Dy, Y, and Sc) from first-principles calculations
title_sort study on water vapor corrosion resistance of rare earth monosilicates re(2)sio(5) (re = lu, yb, tm, er, ho, dy, y, and sc) from first-principles calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6197324/
https://www.ncbi.nlm.nih.gov/pubmed/30364614
http://dx.doi.org/10.1016/j.heliyon.2018.e00857
work_keys_str_mv AT hanjing studyonwatervaporcorrosionresistanceofrareearthmonosilicatesre2sio5reluybtmerhodyyandscfromfirstprinciplescalculations
AT wangyanfei studyonwatervaporcorrosionresistanceofrareearthmonosilicatesre2sio5reluybtmerhodyyandscfromfirstprinciplescalculations
AT liurongjun studyonwatervaporcorrosionresistanceofrareearthmonosilicatesre2sio5reluybtmerhodyyandscfromfirstprinciplescalculations
AT jiangdi studyonwatervaporcorrosionresistanceofrareearthmonosilicatesre2sio5reluybtmerhodyyandscfromfirstprinciplescalculations

Ejemplares similares