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

다국어 초록 (Multilingual Abstract)

<P><B>Abstract</B></P> <P>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 R<SUP>2</SUP> of 97%.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Formation energies (E<SUB>f</SUB>) of H, B, C, N, O and Zr impurity atoms at various interstitial sites of hcp-Zr were determined. </LI> <LI> The most preferable diffusion path for each atom was predicted by considering the difference of E<SUB>f</SUB> at different sites. </LI> <LI> Simple linear and non-linear prediction models for E<SUB>f</SUB> were proposed. </LI> <LI> A linear model with four readily accessible input parameters predicts E<SUB>f</SUB> with R<SUP>2</SUP> of 97%. </LI> <LI> The key input parameters for E<SUB>f</SUB>: electronegativity, valence electrons, the interatomic distance, interstitial symmetricity. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>