Theoretical study of phase stability in LaNi5-LaCo5 alloys

Marcel Sluiter; Manabu Takahashi; Yoshiyuki Kawazoe

doi:10.1016/S0925-8388(96)02615-1

Theoretical study of phase stability in LaNi₅-LaCo₅ alloys

Marcel Sluiter, Manabu Takahashi, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

The phase stability of LaNi₅-LaCo₅ alloys with the CaCu₅ type crystal structure (P6/mmm) has been investigated from first principles, The alloy is computed to form a continuous solid solution. Ferromagnetism increases with Co concentration, in accordance with experimental observations. It is found that Co impurities in LaNi₅ have a strong preference for the three-fold degenerate non-basal sites (Ni-II, 3g). This preference persists at high temperatures, as has been observed in actual alloys by neutron scattering. The softness in the c direction is shown to increase with increasing Co concentration in the alloy.

Original language	English
Pages (from-to)	90-97
Number of pages	8
Journal	Journal of Alloys and Compounds
Volume	248
Issue number	1-2
DOIs	https://doi.org/10.1016/S0925-8388(96)02615-1
Publication status	Published - 1997 Feb 15

Keywords

Electronic total energy calculations
La-Co-Ni alloys
LaNi
Metal hydrides
Phase diagram

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10.1016/S0925-8388(96)02615-1

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title = "Theoretical study of phase stability in LaNi5-LaCo5 alloys",

abstract = "The phase stability of LaNi5-LaCo5 alloys with the CaCu5 type crystal structure (P6/mmm) has been investigated from first principles, The alloy is computed to form a continuous solid solution. Ferromagnetism increases with Co concentration, in accordance with experimental observations. It is found that Co impurities in LaNi5 have a strong preference for the three-fold degenerate non-basal sites (Ni-II, 3g). This preference persists at high temperatures, as has been observed in actual alloys by neutron scattering. The softness in the c direction is shown to increase with increasing Co concentration in the alloy.",

keywords = "Electronic total energy calculations, La-Co-Ni alloys, LaNi, Metal hydrides, Phase diagram",

author = "Marcel Sluiter and Manabu Takahashi and Yoshiyuki Kawazoe",

note = "Funding Information: One of the authors (MS.) acknowledges the Computer Center at IMR-Tohoku University for making a Hitachi S-3800 supercomputer available, and the Institute for Materials Research for hospitality during the initial stages of this work. Work at BNL was supported by the US Department of Energy, Office of Basic Energy Sciences, Materials Science Division under Contract No. DE-ACOZ-76CHOOOl6.",

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doi = "10.1016/S0925-8388(96)02615-1",

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TY - JOUR

T1 - Theoretical study of phase stability in LaNi5-LaCo5 alloys

AU - Sluiter, Marcel

AU - Takahashi, Manabu

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: One of the authors (MS.) acknowledges the Computer Center at IMR-Tohoku University for making a Hitachi S-3800 supercomputer available, and the Institute for Materials Research for hospitality during the initial stages of this work. Work at BNL was supported by the US Department of Energy, Office of Basic Energy Sciences, Materials Science Division under Contract No. DE-ACOZ-76CHOOOl6.

PY - 1997/2/15

Y1 - 1997/2/15

N2 - The phase stability of LaNi5-LaCo5 alloys with the CaCu5 type crystal structure (P6/mmm) has been investigated from first principles, The alloy is computed to form a continuous solid solution. Ferromagnetism increases with Co concentration, in accordance with experimental observations. It is found that Co impurities in LaNi5 have a strong preference for the three-fold degenerate non-basal sites (Ni-II, 3g). This preference persists at high temperatures, as has been observed in actual alloys by neutron scattering. The softness in the c direction is shown to increase with increasing Co concentration in the alloy.

AB - The phase stability of LaNi5-LaCo5 alloys with the CaCu5 type crystal structure (P6/mmm) has been investigated from first principles, The alloy is computed to form a continuous solid solution. Ferromagnetism increases with Co concentration, in accordance with experimental observations. It is found that Co impurities in LaNi5 have a strong preference for the three-fold degenerate non-basal sites (Ni-II, 3g). This preference persists at high temperatures, as has been observed in actual alloys by neutron scattering. The softness in the c direction is shown to increase with increasing Co concentration in the alloy.

KW - Electronic total energy calculations

KW - La-Co-Ni alloys

KW - LaNi

KW - Metal hydrides

KW - Phase diagram

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U2 - 10.1016/S0925-8388(96)02615-1

DO - 10.1016/S0925-8388(96)02615-1

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AN - SCOPUS:0031072413

SN - 0925-8388

VL - 248

SP - 90

EP - 97

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1-2

ER -

Theoretical study of phase stability in LaNi₅-LaCo₅ alloys

Abstract

Keywords

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