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Entropy contributions to phase stability in binary random solid solutions

npj Computational Materials 2018年第1期4卷 262-271页

作者： Anus Manzoor shubham pandey Debajit Chakraborty Simon R.Phillpot Dilpuneet S.Aidhy Department of Mechanical Engineering University of WyomingLaramieWY 82071USA Department of Materials Science and Engineering University of FloridaGainesvilleFL 32611USA

High entropy alloys contain multiple elements in large proportions that make them prone to phase *** alloys generally have shallow enthalpy of mixing which makes the entropy contributions of similar *** a result,the phase stability of these alloys is equally dependent on enthalpy and entropy of mixing and understanding the individual contribution of thermodynamic properties is *** the overall vision of designing high entropy alloys,in this work,using density functional theory calculations,we elucidate the contributions of various entropies,i.e.,vibrational,electronic and configurational towards the phase stability of binary *** show that the contribution of electronic entropy is very small compared to the vibrational and configurational entropies,and does not play a significant role in the phase stability of *** configurational and vibrational entropies can either destabilize or can collectively contribute to stabilize the solid *** a result,even those systems that have negative mixing enthalpy can show phase instability,revealed as a miscibility gap;conversely,systems with positive mixing enthalpy can be phase stable due to entropic *** suggest that including entropic contributions are critical in the development of theoretical framework for the computational prediction of stable,single-phase high entropy alloys that have shallow mixing enthalpies,unlike ordered intermetallics.

关键词： alloys stability mixing

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