First-principles study of H ordering in the $\ensuremath{\alpha}$ phase of $M$-H systems ($M=\text{Sc}$, Y, Ti, Zr)

First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr)

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 054113 – Published 26 February 2009

Abstract

The effect of local atomic relaxations on the structural stability of the peculiar quasiunidimensional $H- R -H$ pair ordering occurring at low-temperature in a series of hexagonal rare-earth-hydrogen solid solutions, $α − R H_{x}$ , ( $R = Sc$ , Y, Ho, Er, Tm, and Lu) is studied by means of density-functional theory. We are proposing here a first-principles-based model, which, by considering the relaxation of the host metal cell, yields for the first time a suitable explanation for the observed chainlike short-range ordering through a coherent stress field along the chain, as well as for its limitation to the six metals in question—a phenomenon never completely understood theoretically.

Received 10 September 2008
Publisher error corrected 19 March 2009

DOI:https://doi.org/10.1103/PhysRevB.79.054113

Corrections

19 March 2009

Erratum

Publisher's Note: First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr) [Phys. Rev. B 79, 054113 (2009)]

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 099902 (2009)

Authors & Affiliations

Jorge Garcés¹, Rafael González², and Peter Vajda³

¹Centro Atómico Bariloche, Comisión Nacional de Energía Atómica, Bariloche, Río Negro, Argentina
²GEMA-Grupo de Estudio de Materiales, Universidad Nacional de Colombia, Bogotá, Colombia
³Laboratoire des Solides Irradiés, CNRS-CEA, Ecole Polytechnique, +F-91128 Palaiseau, France

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 79, Iss. 5 — 1 February 2009

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review B

covering condensed matter and materials physics

First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr)

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 054113 – Published 26 February 2009

Abstract

Corrections

Erratum

Publisher's Note: First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr) [Phys. Rev. B 79, 054113 (2009)]

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 099902 (2009)

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Physical Review B

covering condensed matter and materials physics

First-principles study of H ordering in the α phase of M-H systems (M=Sc, Y, Ti, Zr)

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 054113 – Published 26 February 2009

Abstract

Corrections

Erratum

Publisher's Note: First-principles study of H ordering in the α phase of M-H systems (M=Sc, Y, Ti, Zr) [Phys. Rev. B 79, 054113 (2009)]

Jorge Garcés, Rafael González, and Peter Vajda

Phys. Rev. B 79, 099902 (2009)

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Authorization Required

Other Options

Download & Share

Images

Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

Figure 6

Figure 7

Log In

Search

Article Lookup

Paste a citation or DOI

Enter a citation

First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr)

Publisher's Note: First-principles study of H ordering in the $α$ phase of $M$ -H systems ( $M = Sc$ , Y, Ti, Zr) [Phys. Rev. B 79, 054113 (2009)]