Ab initio study of H, B, C, N, O, and self-interstitial atoms in hcp-Zr

Daegun You, Shraddha Ganorkar, Minsoo Joo, Donghyun Park, Sooran Kim, Keon Wook Kang, Dongwoo Lee

Research output: Contribution to journalArticle

Abstract

In this work, we investigate the stabilities of H, B, C, N, O, and Zr atoms at various interstitial sites in hcp-Zr using a first-principles theoretical approach. The formation energy of each interstitial atom at each site in the hcp crystal was determined, and the difference in the energy at different sites were considered as a static energy barrier to predict energetically favored diffusion pathways. Linear and non-linear prediction models for the interstitial formation energy were developed using readily accessible chemical and structural input parameters. We show that a simple linear model predicts the formation energies of the interstitial atoms with an R2 of 97%.

Original languageEnglish
Pages (from-to)631-637
Number of pages7
JournalJournal of Alloys and Compounds
Volume787
DOIs
Publication statusPublished - 2019 May 30

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Atoms
Energy barriers
Crystals

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

You, Daegun ; Ganorkar, Shraddha ; Joo, Minsoo ; Park, Donghyun ; Kim, Sooran ; Kang, Keon Wook ; Lee, Dongwoo. / Ab initio study of H, B, C, N, O, and self-interstitial atoms in hcp-Zr. In: Journal of Alloys and Compounds. 2019 ; Vol. 787. pp. 631-637.
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Ab initio study of H, B, C, N, O, and self-interstitial atoms in hcp-Zr. / You, Daegun; Ganorkar, Shraddha; Joo, Minsoo; Park, Donghyun; Kim, Sooran; Kang, Keon Wook; Lee, Dongwoo.

In: Journal of Alloys and Compounds, Vol. 787, 30.05.2019, p. 631-637.

Research output: Contribution to journalArticle

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AU - You, Daegun

AU - Ganorkar, Shraddha

AU - Joo, Minsoo

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AU - Kim, Sooran

AU - Kang, Keon Wook

AU - Lee, Dongwoo

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AB - In this work, we investigate the stabilities of H, B, C, N, O, and Zr atoms at various interstitial sites in hcp-Zr using a first-principles theoretical approach. The formation energy of each interstitial atom at each site in the hcp crystal was determined, and the difference in the energy at different sites were considered as a static energy barrier to predict energetically favored diffusion pathways. Linear and non-linear prediction models for the interstitial formation energy were developed using readily accessible chemical and structural input parameters. We show that a simple linear model predicts the formation energies of the interstitial atoms with an R2 of 97%.

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