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材料导报  2024, Vol. 38 Issue (18): 22120037-6    https://doi.org/10.11896/cldb.22120037
  金属与金属基复合材料 |
高压下NbMoTaWV难熔高熵合金结构和力学性能的第一性原理研究
王勇1,2, 孙天昊1,2, 李永存1,2, 孙丽丽1,2,*, 贾鑫3, 张旭昀1,2
1 东北石油大学机械科学与工程学院,黑龙江 大庆 163318
2 黑龙江省石油石化多相介质处理及污染防治重点实验室,黑龙江 大庆 163318
3 中国石油天然气集团有限公司工程和物资管理部,北京 100007
First Principle Study of the Microstructure and Mechanical Properties of NbMoTaWV Refractory High-entropy Alloy Under High Pressure
WANG Yong1,2, SUN Tianhao1,2, LI Yongcun1,2, SUN Lili1,2,*, JIA Xin3, ZHANG Xuyun1,2
1 School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318, Heilongjiang, China
2 Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention, Daqing 163318, Heilongjiang, China
3 Engineering, Procurement & Equipment Department, China National Petroleum Corporation, Beijing 100007, China
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摘要 NbMoTaWV难熔高熵合金具有优异的耐高温性能,但超高压力对合金结构和力学性能的影响还不得而知。本工作采用基于密度泛函理论的第一性原理计算方法,在0～200 GPa的压力范围内研究了NbMoTaWV难熔高熵合金的电子结构特征,分析了压力对合金形成焓、熔点等热力学性质,以及密度、韧性、硬度、屈服强度和弹性各向同性等力学性质的影响规律,阐明了高压下高熵合金稳定性增强的微观机理。结果表明:在0～200 GPa的压力范围内合金均表现为金属性。随着压力的增大,合金中电子离域性增强,原子间相互作用力增大,相邻原子的成键能力和成键强度提高,合金稳定性增强。0～100 GPa是该合金实验研究理想的压力区间,其中,50～75 GPa压力范围内合金明显呈弹性各向同性,工况下微裂纹产生倾向低。75～100 GPa压力范围内合金硬度和屈服强度高,75 GPa下分别达到11.58 GPa和3.86 GPa,此压力区间内合金具有较出色的综合力学性能。
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王勇
孙天昊
李永存
孙丽丽
贾鑫
张旭昀
关键词:  NbMoTaWV  第一性原理计算  高熵合金  高压  电子结构  热力学性质  力学性质    
Abstract: NbMoTaWV refractory high-entropy alloy has excellent high temperature resistance. However, the effect of ultra-high pressure on the structure and mechanical properties of the alloy is still unknown. In this work, the electronic structure characteristics of NbMoTaWV refractory high-entropy alloy were studied in the pressure range of 0—200 GPa by using a first principle calculation method based on density functional theory. Analyzed the influence of pressure on the thermodynamic properties of alloy such as formation enthalpy and melting point, as well as the mechanical properties of density, toughness, hardness, yield strength and elastic isotropy. In addition, the microscopic mechanism of stability enhancement of high-entropy alloy under high pressure was clarified. The results show that the alloys are metallic in the pressure range of 0—200 GPa. With the increase of pressure, the electron delocalization in the alloy is enhanced, the interaction force between atoms increases, the bonding ability and strength of adjacent atoms increase, which results the stability of alloy is improved. The ideal pressure range of experimental research on this alloy is under 0—100 GPa. Among which, the alloy in the pressure range of 50—75 GPa is obviously elastically isotropic, and the tendency of microcrack generation is low under working conditions;the hardness and yield strength of alloy are high in the pressure range of 75—100 GPa;under 75 GPa, the two performances reached 11.58 GPa and 3.86 GPa respectively;alloy has excellent comprehensive mechanical properties in the pressure range of 75—100 GPa.
Key words:  NbMoTaWV    first principle calculations    high-entropy alloy    high-pressure    electronic structure    thermodynamic property    mecha-nical property
发布日期:  2024-10-12
ZTFLH:  TG174  
基金资助: 国家自然科学基金(51974091)
通讯作者:  *孙丽丽,通信作者,东北石油大学博士、副教授。目前主要从事多相流数值模拟及材料损伤机理方面的研究。近年来,发表学术论文20余篇,包括Surface & Coating Technology、Journal of Alloys and Compounds、《中国有色金属学报》《材料导报》等,出版学术专著1部。sunliliwy@163.com   
作者简介:  王勇,东北石油大学教授、博士研究生导师,省级领军人才梯队后备带头人。目前主要从事材料腐蚀与防护、能源材料电化学、材料计算机模拟等方面的研究工作。主持国家自然科学基金2项、省重点研发项目1项、省自然科学基金3项、中国博士后基金1项等省部级以上项目10多项。发表学术论文50多篇,出版学术专著1部。担任中国腐蚀与防护学会理事。
引用本文:    
王勇, 孙天昊, 李永存, 孙丽丽, 贾鑫, 张旭昀. 高压下NbMoTaWV难熔高熵合金结构和力学性能的第一性原理研究[J]. 材料导报, 2024, 38(18): 22120037-6.
WANG Yong, SUN Tianhao, LI Yongcun, SUN Lili, JIA Xin, ZHANG Xuyun. First Principle Study of the Microstructure and Mechanical Properties of NbMoTaWV Refractory High-entropy Alloy Under High Pressure. Materials Reports, 2024, 38(18): 22120037-6.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.22120037  或          http://www.mater-rep.com/CN/Y2024/V38/I18/22120037
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