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|標題:||Ab-initio Study of Elastic Properties and Copper Diffusion in (AlCrTiZr)N High-Entropy Alloys|
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|摘要:||We relied on ab initio calculations and density functional theoryto study thelattice constant, elastic constant, bulk modulus,epitaxial softening,and transition state of diffusion barrierfor(AlCrTiZr)Nhigh-entropy alloys.In addition, the elastic properties and preferred orientation of AlN, TiN, CrN, ZrN, TaN, and TiC were calculated and compared with those of (AlCrTiZr)N high-entropy alloys. This study shows that bulk modulus and epitaxial softening were very similar for TiN, ZrN, TiC, and (AlCrTiZr)N high-entropy alloys. Furthermore, three different pathways about how Cu atoms diffuse through barrier within (AlCrTiZr)N high-entropy alloys were proposed in this work. The corresponding calculations imply that Cu atoms could either migrate over barrier or be stuck in the transition state.|
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