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Australian Institute for Innovative Materials - Papers

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Competition Between Cubic And Tetragonal Phasesin All-D-Metal Heusler Alloys, X2-Xmn1+Xv (X= Pd, Ni, Pt, Ag, Au, Ir, Co; X= 1, 0): A New Potential Direction Of The Heusler Family, Yilin Han, Mengxin Wu, Yu Feng, Zhenxiang Cheng, Tingting Lin, Tie Yang, Rabah Khenata, Xiaotian Wang Jan 2019

Competition Between Cubic And Tetragonal Phasesin All-D-Metal Heusler Alloys, X2-Xmn1+Xv (X= Pd, Ni, Pt, Ag, Au, Ir, Co; X= 1, 0): A New Potential Direction Of The Heusler Family, Yilin Han, Mengxin Wu, Yu Feng, Zhenxiang Cheng, Tingting Lin, Tie Yang, Rabah Khenata, Xiaotian Wang

Australian Institute for Innovative Materials - Papers

In this work, a series of all-d-metal Heusler alloys, X 2 - x Mn 1 + x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x; = 1, 0), were predicted by first principles. The series can be roughly divided into two categories: XMn 2 V (Mn-rich type) and X 2 MnV (Mn-poor type). Using optimized structural analysis, it is shown that the ground state of these all-d-metal Heusler alloys does not fully meet the site-preference rule for classic full-Heusler alloys. All the Mn-rich type alloys tend to form the L2 1 structure, where the two Mn atoms prefer to occupy the ...