[1]唐大富,田晋忠,张永梅.压力对Al7Cu2Fe相的力学及热力学性质的影响[J].深圳大学学报理工版,2021,38(4):427-432.[doi:10.3724/SP.J.1249.2021.04427]
 TANG Dafu,TIAN Jinzhong,and ZHANG Yongmei.Effect of pressure on mechanical and thermodynamic properties of Al7Cu2Fe phase[J].Journal of Shenzhen University Science and Engineering,2021,38(4):427-432.[doi:10.3724/SP.J.1249.2021.04427]
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压力对Al7Cu2Fe相的力学及热力学性质的影响()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第38卷
期数:
2021年第4期
页码:
427-432
栏目:
电子与信息科学
出版日期:
2021-07-07

文章信息/Info

Title:
Effect of pressure on mechanical and thermodynamic properties of Al7Cu2Fe phase
文章编号:
202104013
作者:
唐大富1田晋忠2张永梅3
1)山西省锅炉压力容器监督检验研究院,山西太原 030012
2)中北大学材料科学与工程学院,山西太原 030051
3)中北大学理学院,山西太原 030051
Author(s):
TANG Dafu1 TIAN Jinzhong2 and ZHANG Yongmei3
1) Boiler and Pressure Vessel Inspection Institute of Shanxi Province, Taiyuan 030012, Shanxi Province, P.R.China
2) School of Materials Science and Engineering, North University of China, Taiyuan 030051, Shanxi Province, P.R.China
3) School of Science, North University of China, Taiyuan 030051, Shanxi Province, P.R.China
关键词:
金属材料第一性原理Al7Cu2Fe压力各向异性能带热力学性质VASP
Keywords:
metallic material first-principles Al7Cu2Fe pressure anisotropy energy band thermodynamic properties Vienna ab-initio simulation package
分类号:
TG146.2;O469
DOI:
10.3724/SP.J.1249.2021.04427
文献标志码:
A
摘要:
基于密度泛函理论的VASP(Vienna ab-initio simulation package)软件包进行第一性原理计算,研究压力状态下Al7Cu2Fe相的能带和各向异性变化情况.结果表明,在0~50 GPa的压力范围内Al7Cu2Fe相具有金属性,且压力有助于提高能带中原子轨道的扩展性.Al7Cu2Fe相的(100)和(010)晶面的弹性各向异性随着压力升高而增强,而(110)晶面的弹性各向异性随着压力的升高呈波动上升趋势.基于准谐德拜模型,研究Al7Cu2Fe相的体积模量、德拜温度、热容和热膨胀系数随温度和压力的变化情况.结果表明,外加压力和温度对Al7Cu2Fe相热力学性质的影响是相反的.外加压力能有效提升Al7Cu2Fe相的体积模量和德拜温度,而温度升高会导致体积模量和德拜温度降低.Al7Cu2Fe相的热容和热膨胀系数在温度和压力下的变化规律基本一致.
Abstract:
The band structures and elastic anisotropy of Al7Cu2Fe phase under various pressures are studied by using the Vienna ab-initio simulation package (VASP) based on density functional theory. The results show that Al7Cu2Fe phase is still metallic in the pressure range of 0 to 50 GPa and the pressure can improve the expansion of atomic orbital in the energy band. The elasti anisotropy in (100) and (010) planes of Al7Cu2Fe phase enhances with the increase of pressure, while the elasti anisotropy in (110) planes shows a fluctuating upward trend from 0 GPa to 50 GPa. Based on the quasi-harmonic Debye model, the changes of bulk modulus (B), Debye temperature (ΘD), heat capacity (Cv and Cp) and thermal expansion coefficient (α) of Al7Cu2Fe phase with pressure and temperature are studied. The effects of applied pressure and temperature on thermodynamic properties of the Al7Cu2Fe phase is opposite. The values of B and ΘD decrease with temperature and increase with the pressure. In addition, the variation trends of Cv, Cp and α under pressure and temperature are basically the same.

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备注/Memo

备注/Memo:
Received:2020-11-29;Accepted:2021-01-04;Online(CNKI):2021-03-29
Foundation:Scientific and Technological Innovation Programs of Higher Education Institutions of Shanxi Province (2020L0280); Science Foundation of North University of China (XJJ201909)
Corresponding author:Engineer TANG Dafu. E-mail: 1027432260@qq.com
Citation:TANG Dafu, TIAN Jinzhong, ZHANG Yongmei. Effect of pressure on mechanical and thermodynamic properties of Al7Cu2Fe phase[J]. Journal of Shenzhen University Science and Engineering, 2021, 38(4): 427-432.(in Chinese)
基金项目:山西省高等学校科技创新计划资助项目(2020L0280);中北大学科学研究基金资助项目(XJJ201909)
作者简介:唐大富(1990—),山西省锅炉压力容器监督检验研究院工程师.研究方向:承压类特种设备检验检测.
E-mail:1027432260@qq.com
引文:唐大富,田晋忠,张永梅.压力对Al7Cu2Fe相的力学及热力学性质的影响[J]. 深圳大学学报理工版,2021,38(4):427-432.
更新日期/Last Update: 2021-07-30