1. 西安交通大学材料科学与工程学院
2. 中国兵器工业试验测试研究院
纸质出版:2022
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李雪洁, 孙琨, 陈诚, 等. (Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法[J]. 西安交通大学学报, 2022,(3):180-186.
为解决作为高超声速火箭橇滑靴材料的难熔高熵合金WNbMoTaV在应用中呈现本征脆性、室温塑性韧性低等问题,采用第一性原理计算方法,用Ti、Zr、Hf和Sn替换其中易氧化、塑性较差的W元素,来探究替换元素对高熵合金塑性韧性性能的影响机制。通过理论公式计算(Ti/Zr/Hf/Sn/W)NbMoTaV合金的7种相形成规律参数和内聚能,确定其都为稳定单一的体心立方结构;进而构建出相应的模型计算了这5种难熔高熵合金的弹性性质。弹性常数、泊松比ν、Pugh比k、柯西压力C
12
-C
44
、Zener各向异性系数A
Z
和Chung-Buessem各向异性系数A
G
的计算结果表明:(Ti/Zr/Hf)NbMoTaV相较替换W前的强度明显下降,塑性少量提升,各向异性略有下降,但剪切各向异性有所增加,而将W替换成Sn导致材料的强度和塑性都略有下降,各向异性增加,剪切各向异性降低明显。态密度分析得出上述现象产生的原因主要是Ti、Zr、Hf、Sn会造成合金材料的成键稳定性和共价性降低,从而导致基体理论强度下降。此研究可为难熔高熵合金的成分设计、改善性能和进一步应用提供一定的参考。
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Department of Material Science and Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea,Department of Material Science and Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea,Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea,Department of Material Science and Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Republic of Korea.Ultra-high strength WNbMoTaV high-entropy alloys with fine grain structure fabricated by powder metallurgical process[J].Materials Science & Engineering A,2018.
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