(Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法

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(Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法

更新时间：2025-07-09

- (Ti/Zr/Hf/Sn/W)NbMoTaV高熵合金性能第一性原理计算分析方法
- Issue 3, Pages: 180-186(2022)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：
  CLC： V216.8;V416.8
- Published：2022
- 稿件说明：
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[J]. 2022, (3): 180-186.
DOI：

[J]. 2022, (3): 180-186. DOI：

摘要

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

-C

、Zener各向异性系数A

和Chung-Buessem各向异性系数A

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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