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Title: First-principles study of hydrogen ordering in {beta}-YH{sub 2+{ital x}}

Abstract

The phase stability is studied for the {beta}-phase YH{sub 2+{ital x}} system based on first-principles total energy calculations. Our study predicts that the D0{sub 22}, ``40``, and D1{sub {ital a}} structures are stable near {ital x}=0.25, 0.5, and 0.8, respectively. Using the effective cluster interactions obtained from the first-principles total-energy data, the phase diagram for the D0{sub 22} and ``40`` ordered phases is calculated by the cluster variational method. The calculated order-disorder transition temperature at {ital x}=0.1 for the D0{sub 22} structure is around 280 K, which is consistent with the recent observation of the metal-semiconductor transition near 230--280 K and resistivity anomalies near 200--250 K for the system with {ital x} near 0.1 [Daou and Vajda, Phys. Rev. B 45, 10 907 (1992)].

Authors:
; ;  [1]
  1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
Publication Date:
OSTI Identifier:
142607
DOE Contract Number:  
FG05-90ER45431
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter
Additional Journal Information:
Journal Volume: 49; Journal Issue: 10; Other Information: PBD: 1 Mar 1994
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; YTTRIUM HYDRIDES; PHASE STABILITY; HYDROGEN; ORDER-DISORDER TRANSFORMATIONS; CLUSTER MODEL; PHASE DIAGRAMS; TRANSITION TEMPERATURE; TEMPERATURE RANGE 0273-0400 K

Citation Formats

Sun, S.N., Wang, Y., and Chou, M.Y. First-principles study of hydrogen ordering in {beta}-YH{sub 2+{ital x}}. United States: N. p., 1994. Web. doi:10.1103/PhysRevB.49.6481.
Sun, S.N., Wang, Y., & Chou, M.Y. First-principles study of hydrogen ordering in {beta}-YH{sub 2+{ital x}}. United States. doi:10.1103/PhysRevB.49.6481.
Sun, S.N., Wang, Y., and Chou, M.Y. Tue . "First-principles study of hydrogen ordering in {beta}-YH{sub 2+{ital x}}". United States. doi:10.1103/PhysRevB.49.6481.
@article{osti_142607,
title = {First-principles study of hydrogen ordering in {beta}-YH{sub 2+{ital x}}},
author = {Sun, S.N. and Wang, Y. and Chou, M.Y.},
abstractNote = {The phase stability is studied for the {beta}-phase YH{sub 2+{ital x}} system based on first-principles total energy calculations. Our study predicts that the D0{sub 22}, ``40``, and D1{sub {ital a}} structures are stable near {ital x}=0.25, 0.5, and 0.8, respectively. Using the effective cluster interactions obtained from the first-principles total-energy data, the phase diagram for the D0{sub 22} and ``40`` ordered phases is calculated by the cluster variational method. The calculated order-disorder transition temperature at {ital x}=0.1 for the D0{sub 22} structure is around 280 K, which is consistent with the recent observation of the metal-semiconductor transition near 230--280 K and resistivity anomalies near 200--250 K for the system with {ital x} near 0.1 [Daou and Vajda, Phys. Rev. B 45, 10 907 (1992)].},
doi = {10.1103/PhysRevB.49.6481},
journal = {Physical Review, B: Condensed Matter},
number = 10,
volume = 49,
place = {United States},
year = {1994},
month = {3}
}