e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Uichiro Mizutani; Ryoji Asahi; Tsunehiro Takeuchi; Hirokazu Sato; Oleg Y. Kontsevoi; Arthur J. Freeman

doi:10.1524/zkri.2009.1078

e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Uichiro Mizutani^*, Ryoji Asahi, Tsunehiro Takeuchi, Hirokazu Sato, Oleg Y. Kontsevoi, Arthur J. Freeman

^*Corresponding author for this work

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

13 Scopus citations

Abstract

By using the FLAPW-Fourier method, we could determine the e/a value for A1-Cu-TM-Si (TM = Fe and Ru) 1/1-1/1-1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.

Original language	English (US)
Pages (from-to)	17-20
Number of pages	4
Journal	Zeitschrift fur Kristallographie
Volume	224
Issue number	1-2
DOIs	https://doi.org/10.1524/zkri.2009.1078
State	Published - 2009

Keywords

Electron concentration
Hume-Rothery electron concentration rule
Phase stability

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Inorganic Chemistry

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title = "e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method",

abstract = "By using the FLAPW-Fourier method, we could determine the e/a value for A1-Cu-TM-Si (TM = Fe and Ru) 1/1-1/1-1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.",

keywords = "Electron concentration, Hume-Rothery electron concentration rule, Phase stability",

author = "Uichiro Mizutani and Ryoji Asahi and Tsunehiro Takeuchi and Hirokazu Sato and Kontsevoi, {Oleg Y.} and Freeman, {Arthur J.}",

note = "Funding Information: financial support of the Grant-in-Aid for Scientific Research (Contract No.20560620) from the Japan Society for the Promotion of Science. Two authors (OYK and AJF) acknowledge the support of the U.S. Air Force Office of Scientific Research (Grant No. FA9550-07-1-0013).",

year = "2009",

doi = "10.1524/zkri.2009.1078",

language = "English (US)",

volume = "224",

pages = "17--20",

journal = "Zeitschrift fur Kristallographie",

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TY - JOUR

T1 - e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

AU - Mizutani, Uichiro

AU - Asahi, Ryoji

AU - Takeuchi, Tsunehiro

AU - Sato, Hirokazu

AU - Kontsevoi, Oleg Y.

AU - Freeman, Arthur J.

N1 - Funding Information: financial support of the Grant-in-Aid for Scientific Research (Contract No.20560620) from the Japan Society for the Promotion of Science. Two authors (OYK and AJF) acknowledge the support of the U.S. Air Force Office of Scientific Research (Grant No. FA9550-07-1-0013).

PY - 2009

Y1 - 2009

N2 - By using the FLAPW-Fourier method, we could determine the e/a value for A1-Cu-TM-Si (TM = Fe and Ru) 1/1-1/1-1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.

AB - By using the FLAPW-Fourier method, we could determine the e/a value for A1-Cu-TM-Si (TM = Fe and Ru) 1/1-1/1-1/1 approximants and several B2 compounds including CuZn, NiZn, NiAl, MnZn, and AlMg. The NiAl, NiZn and MnZn B2-compounds involving the transition metal element as a partner element are found to be no longer regarded as the 3/2 electron compounds. Moreover, we found that the e/a value is not uniquely assigned to a given transition metal element but depends on its surrounding environments. Hence, it is difficult to use it as a universal parameter in an alloy design.

KW - Electron concentration

KW - Hume-Rothery electron concentration rule

KW - Phase stability

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e/a Determination for the transition metal element TM in Al-Cu-TM-Si (TM = Fe and Ru) approximants and B2-compounds by means of the FLAPW-Fourier method

Abstract

Keywords

ASJC Scopus subject areas

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