Atomic structure models of multi-principal-element alloys (or high-entropy alloys) composed of four to eight componential elements in both BCC and FCC lattice structures are built according to the principle of maximum entropy. With the concept of entropic force, the maximum-entropy configurations of these phases are generated through the use of Monte Carlo computer simulation. The efficiency of the maximum-entropy principle in modeling the atomic structure of random solid-solution phases has been demonstrated. The bulk atomic configurations of four real multi-principal-element alloys with four to six element components in either BCC or FCC lattice are studied using these models.
部门归属
chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.
; wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.
; sqwang@imr.ac.cn
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