Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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Magnetostriction of B2-structured FeX (X = Al, Si, Ni, Ga, Ge, and Sn) Alloys: A First-principles Study

B2 구조 FeX(X = Al, Si, Ni, Ga, Ge, Sn) 합금의 자기변형에 대한 제일원리계산

  • Received : 2013.07.18
  • Accepted : 2013.08.22
  • Published : 2013.08.31
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Abstract

In this study we investigated magnetism and magnetostriction of B2-structured FeX (X = Al, Si, Ni, Ga, Ge, and Sn) using a first-principles method, in order to survey the possibility of developing a transition metal based magnetostriction material. The Full-potential Linearized Augmented Plane Wave method was employed for solving the Kohn-Sham equation within the generalized gradient approximation for exchange-correlation interaction between electrons. FeX alloys are stabilized in ferromagnetic states except for the FeSi and FeGe alloys. Magnetostrcition coefficients of FeX (X = Al, Ni, Ga, and Sn) were calculated to be -5, +6, -84, -522ppm, respectively. It is noteworthy that the magnetostriction coefficient (-522ppm) of FeSn is larger than that (+400ppm) of Gafenol.

본 연구에서는 대표적인 강자성 금속인 Fe에 비자성 원소가 치환된 비교적 단순한 B2 구조의 FeX(X = Al, Si, Ni, Ga, Ge, Sn) 합금의 자기변형계수를 제일원리계산으로 수행하여 Fe 기반 합금이 희토류 원소 기반 자기변형 물질인 Terfenol을 대체할 수 있는 가능성을 탐색하였다. 계산방법으로 자성 연구에 가장 적합한 것으로 알려져 있는 총퍼텐셜 선형보강 평면파(Full-potential Linearized Augmented Plane Wave; FLAPW) 방법을 사용하였으며 일반화 물매근사(generalized gradient approximation: GGA)을 도입하여 전자 상호간의 교환-상관 퍼텐셜을 기술하였다. B2 구조의 FeX(X = Al, Si, Ni, Ga, Ge, Sn)의 합금들 중에 FeSi와 FeGe은 비자성 상태가, 그 외 나머지 합금은 강자성 상태가 안정된 것으로 계산되었다. FeAl, FeNi, FeGa, FeSn의 자기변형계수 는 각각 -5, +6, -84, -522ppm으로 계산되어 FeSn은 큰 자기변형을 가질 수도 있음을 예측하였다.

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