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000860520 1001_ $$0P:(DE-Juel1)167126$$aOgura, Masako$$b0
000860520 245__ $$aStructure of the high-entropy alloy Al CrFeCoNi: fcc versus bcc
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000860520 520__ $$aThe effect of Al on the crystal structures of the high-entropy alloy AlxCrFeCoNi is discussed using first-principles electronic structure calculations. When the atomic configuration is totally random, AlxCrFeCoNi has the fcc structure. However, the total energy difference between the fcc and bcc structures decreases as the Al concentration increases. In the calculations Cr and Fe stabilize the bcc structure and Ni and Co work as fcc stabilizer in the alloys, as is observed in experiments. Moreover, the interactions between Al and transition metal elements are strongly attractive. As a result, partially disordered structures such as L12, D03 and B2, where the Al atoms are ordered and the transition metal atoms are still random, are more stable than the totally disordered phases. Especially, the energy gain by the D03 structure is large and this leads to the transition from fcc to bcc for strongly increased Al concentration.
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000860520 7001_ $$0P:(DE-Juel1)136909$$aFukushima, Tetsuya$$b1
000860520 7001_ $$0P:(DE-Juel1)131057$$aZeller, Rudolf$$b2
000860520 7001_ $$0P:(DE-Juel1)130612$$aDederichs, Peter H.$$b3$$eCorresponding author
000860520 773__ $$0PERI:(DE-600)2012675-X$$a10.1016/j.jallcom.2017.04.318$$gVol. 715, p. 454 - 459$$p454 - 459$$tJournal of alloys and compounds$$v715$$x0925-8388$$y2017
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