利用第一性原理计算方法对NbMoTaWV<i><sub>x</sub></i>高熵合金的研究

丁欣恺; 孙琨; 张猛; 方亮; 邢建东

doi:10.7652/xjtuxb201811013

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利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究

更新时间：2025-07-09

- 利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究
- Studies on NbMoTaWV_x High-Entropy Alloys Based on Ab Initio Theory Calculation Method
- 西安交通大学学报 2018年52卷第11期页码：86-92
- 作者机构：
  
  西安交通大学金属材料强度国家重点实验室,西安,710049
- 作者简介：
- 基金信息：
  
  : 2018-05-08。作者简介: 丁欣恺(1993—),男,硕士生;孙琨(通信作者),男,副教授。基金项目: 国家自然科学基金资助项目(51475359);陕西省科技统筹创新工程资助项目(2015KTCQ03-01)
- DOI：10.7652/xjtuxb201811013
  中图分类号： TG146.4
- 网络首发：2018-11-10，
  
  纸质出版：2018
- 稿件说明：
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丁欣恺, 孙琨, 张猛, 等. 利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究[J]. 西安交通大学学报, 2018,52(11):86-92. DOI: 10.7652/xjtuxb201811013.

Studies on NbMoTaWV_x High-Entropy Alloys Based on Ab Initio Theory Calculation Method[J]. 2018, 52(11): 86-92. DOI: 10.7652/xjtuxb201811013.
丁欣恺, 孙琨, 张猛, 等. 利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究[J]. 西安交通大学学报, 2018,52(11):86-92. DOI: 10.7652/xjtuxb201811013. DOI：

Studies on NbMoTaWV_x High-Entropy Alloys Based on Ab Initio Theory Calculation Method[J]. 2018, 52(11): 86-92. DOI: 10.7652/xjtuxb201811013. DOI：

摘要

为了分析NbMoTaWV

高熵合金中V组元对材料特性的影响

利用第一性原理计算方法对其进行了研究

该方法是一种基于密度泛函理论框架下的精确糕模势轨道结合相干势近似模型的方法。首先

对NbMoTaWV

高熵合金的相与结构性质进行了研究

结果表明:当0≤x≤1.5时

NbMoTaWV

高熵合金在平衡态中的最稳定构型为体心立方结构; V组元物质的量比的增加会减小NbMoTaWV

高熵合金的密度、晶格尺寸和体心立方相的稳定性。其次

计算了NbMoTaWV

高熵合金的弹性力学性质

结果表明:随着V组元物质的量比的增加

合金的内在塑性会提高

理论强度会降低

弹性各向异性几乎不变。

Abstract

To analyze the effect of V element in NbMoTaWV

high-entropy alloys(HEAs)

an ab initio theory calculation method is utilized. Exact muffin-tin orbitals which bases on density functional theory and the model with the coherent potential approximation of the close-packed ideal crystal structure are combined together to form the method. Firstly

the phase and the structure of NbMoTaWV

HEAs are investigated. Results show that the most thermodynamically stable phases of NbMoTaWV

HEAs in the equilibrium state is body-centered cubic(bcc)phase when 0≤x≤1.5. And the increasing ratio of amount of substance of V element decreases mass density

lattice size and bcc phase stability of NbMoTaWV

As. Then elastic properties of these HEAs are also calculated

and results show that the theoretical plasticity of alloys becomes better and the theoretical strength decreases with increasing molar fraction of V element

but it has no effect on the anisotropy of NbMoTaWV

HEAs.

关键词

Keywords

references

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利用第一性原理计算方法对NbMoTaWVx高熵合金的研究

Studies on NbMoTaWVx High-Entropy Alloys Based on Ab Initio Theory Calculation Method

DOI：10.7652/xjtuxb201811013

摘要

Abstract

关键词

Keywords

references

利用第一性原理计算方法对NbMoTaWV_x高熵合金的研究

Studies on NbMoTaWV_x High-Entropy Alloys Based on Ab Initio Theory Calculation Method