Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

doi:10.1088/1674-1056/25/2/026301

Abstract The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L1₂ structure Al₃Tm and Al₃Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al₃Tm and Al₃Lu keep their dynamical stabilities in L1₂ structure up to 100 GPa. The elastic properties and Debye temperatures for Al₃Tm and Al₃Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices A^{m G}, A^U, A^Z, and the three-dimensional (3D) curved surface of Young's modulus. The calculated results show that Al₃Tm and Al₃Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al₃Tm and Al₃Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications.

Keywords: lattice stability mechanical properties thermodynamic properties

Received: 08 June 2015
Revised: 22 September 2015
Accepted manuscript online:

PACS:	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	62.20.-x	(Mechanical properties of solids)
	65.40.-b	(Thermal properties of crystalline solids)

Fund: Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

Corresponding Authors: Xu-Dong Zhang
E-mail: zxdwfc@163.com

Cite this article:

Xu-Dong Zhang(张旭东) and Wei Jiang(姜伟) Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations 2016 Chin. Phys. B 25 026301

[1]	Watanabe C, Kondo T and Monzen R 2004 Metall. Mater. Trans. A 35 3003
[2]	Knipling K E, Dunand D C and Seidman D N 2007 Microscopy and Microanalysis 13 503
[3]	Wen S P, Gao K Y, Li Y, Huang H and Nie Z R 2011 Scripta Mater. 65 592
[4]	Booth-Morrison C, Dunand D C and Seidman D N 2011 Acta Mater. 59 7029
[5]	Karnesky R A, Dunand D C and Seidman D N 2009 Acta Mater. 57 4022
[6]	van Dalen M E, Gyger T, Dunand D C, and Seidman D N 2011 Acta Mater. 59 7615
[7]	Karnesky R A, van Dalen M E, Dunand D C and Seidman D N 2006 Scripta Mater. 55 437
[8]	van Dalen M E, Karnesky R A, Cabotaje J R, Dunand D C and Seidman D N 2009 Acta Mater. 57 4081
[9]	Knipling K E, Dunand D C and Seidman D N 2006 Zeitschrift fur Metallkunde 97 246
[10]	Tsvyashchenko A V, Fomicheva L N, Brudanin V B, Kochetov O I, Salamatin A V, Velichkov A and Wiertel M 2007 Solid State Commun. 142 664
[11]	Krug M E, Werber A, Dunand D C and Seidman D N 2010 Acta Mater. 58 134
[12]	Tao X M, Ouyang Y, Liu H and Feng Y 2008 Int. J. Mater. Res. 99 582
[13]	Shi S Q, Tanaka S and Kohyama M 2007 Phys. Rev. B 76 075431
[14]	Zhang H, Tang Y, Shen J, Xin X and Cui L 2011 Appl. Phys. A 104 529
[15]	Shang S L, Hector L G Jr, Shi S Q, Qi Y, Wang Y and Liu Z K 2012 Acta Mater. 60 5204
[16]	Ouyang C, Du Y, Shi S Q and Lei M S 2009 Phys. Lett. A 373 2796
[17]	Tang Y H, Zhang H, Cui L X, Ouyang C, Shi S Q, Tang W H, Li H, Lee J and Chen L 2010 Phys. Rev. B 82 125104
[18]	Shi S Q, Qi Y, Li H and Hector L G Jr 2013 J. Phys. Chem. C 117 8579
[19]	Shi S Q, Lu P, Liu Z, Qi Y, Hector L G Jr, Li H and Harris S J 2012 J. Am. Chem. Soc. 134 15476
[20]	Li Z L and Cheng X L 2014 Chin. Phys. B 23 046201
[21]	Lu C, Jin X L and Su T C 2014 Chin. Phys. B 23 026201
[22]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[23]	Togo A, Phonopy, http://phonopy.sourceforge.net/
[24]	Vinet P, Rose J, Ferrante J and Smith J 1989 J. Phys.: Condens. Matter 1 1941
[25]	Dederichs P H, Schober H and Sellmyer D J 1981 Phonon states of elements. Electron states and Fermi surfaces of alloys (Berlin/Heidelberg: Springer)
[26]	Liu Z L, Yang J H, Cai L C, Jing F Q and Alfe D 2011 Phys. Rev. B 83 144113
[27]	Shang S, Wang Y and Liu Z K 2007 Appl. Phys. Lett. 90 101909
[28]	Hill R W 1952 Proc. Phys. Soc. London 65A 349
[29]	Pugh S F 1954 Philos. Mag. 45 823
[30]	Spoor P, Maynard J and Kortan A 1995 Phys. Rev. Lett. 75 3462
[31]	Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504
[32]	Chung D and Buessem W 1967 J. Appl. Phys. 38 2010
[33]	Peng M J, Duan Y H and Sun Y 2015 Comput. Mater. Sci. 98 311
[34]	Belmonte D, Ottonello G and Vetuschi Zuccolini M 2014 American Mineralogist 99 1449
[35]	Ottonello G, Civalleri B, Ganguly J, Perger W F, Belmonte D and Vetuschi Zuccolini M 2010 American Mineralogist 95 563
[36]	Feng J, Xiao B, Wan C L, Qu Z X, Huang Z C, Chen J C, Zhou R and Pan W 2011 Acta Mater. 59 1742
[37]	Grimvall G 1999 Thermo Physical Properties of Materials (Amsterdam: North Holland)
[38]	Feng J, Xiao B, Zhou R, Pan W and Clarke D R 2012 Acta Mater. 60 3380
[39]	Barin I 1995 Thermochemical Date of Pure Substance (New York: VCH) pp. 990, 1717

[1]	Mechanical enhancement and weakening in Mo₆S₆ nanowire by twisting Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅),Zhisen Zhang(张志森), and Jianyang Wu(吴建洋). Chin. Phys. B, 2023, 32(4): 046204.
[2]	Effect of spatial heterogeneity on level of rejuvenation in Ni₈₀P₂₀ metallic glass Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Chin. Phys. B, 2022, 31(9): 096401.
[3]	Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects Yongqin Zhang(张永钦), Hua Yang(杨华), Yaguang Sun(孙亚光),Xiangrui Zheng(郑香蕊), and Yafang Guo(郭雅芳). Chin. Phys. B, 2022, 31(6): 064209.
[4]	First-principles study of two new boron nitride structures: C12-BN and O16-BN Hao Wang(王皓), Yaru Yin(殷亚茹), Xiong Yang(杨雄), Yanrui Guo(郭艳蕊), Ying Zhang(张颖), Huiyu Yan(严慧羽), Ying Wang(王莹), and Ping Huai(怀平). Chin. Phys. B, 2022, 31(2): 026102.
[5]	Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃ Tian-Hui Dong(董天慧), Xu-Dong Zhang(张旭东), Lin-Mei Yang(杨林梅), and Feng Wang(王峰). Chin. Phys. B, 2022, 31(2): 026101.
[6]	Spin and spin-orbit coupling effects in nickel-based superalloys: A first-principles study on Ni₃Al doped with Ta/W/Re Liping Liu(刘立平), Jin Cao(曹晋), Wei Guo(郭伟), and Chongyu Wang(王崇愚). Chin. Phys. B, 2022, 31(1): 016105.
[7]	Structural, mechanical, electronic properties, and Debye temperature of quaternary carbide Ti₃NiAl₂C ceramics under high pressure: A first-principles study Diyou Jiang(姜迪友), Wenbo Xiao(肖文波), and Sanqiu Liu(刘三秋). Chin. Phys. B, 2021, 30(3): 036202.
[8]	Structure prediction, electronic, and mechanical properties of alkali metal MB₁₂ ( M= Be, Mg, Ca, Sr) from first principles Chun-Ying Pu(濮春英), Rong-Mei Yu(于荣梅), Ting Wang(王婷), Zhen-Yan X\"ue(薛振彦), Yong-Sheng Zhu(朱永胜), and Da-Wei Zhou(周大伟). Chin. Phys. B, 2021, 30(1): 017102.
[9]	Structural, mechanical, and electronic properties of Zr-Te compounds from first-principles calculations Peng Wang(王鹏), Ning-Chao Zhang(张宁超), Cheng-Lu Jiang(蒋城露), Fu-Sheng Liu(刘福生), Zheng-Tang Liu(刘正堂), Qi-Jun Liu(刘其军). Chin. Phys. B, 2020, 29(7): 076201.
[10]	Effect of Sn and Al additions on the microstructure and mechanical properties of amorphous Ti-Cu-Zr-Ni alloys Fu-Chuan Chen(陈福川), Fu-Ping Dai(代富平), Xiao-Yi Yang(杨霄熠), Ying Ruan(阮莹), Bing-Bo Wei(魏炳波). Chin. Phys. B, 2020, 29(6): 066401.
[11]	Structural, mechanical, and electronic properties of 25 kinds of Ⅲ-V binary monolayers:A computational study with first-principles calculation Xue-Fei Liu(刘雪飞), Zi-Jiang Luo(罗子江), Xun Zhou(周勋), Jie-Min Wei(魏节敏), Yi Wang(王一), Xiang Guo(郭祥), Bing Lv(吕兵), Zhao Ding(丁召). Chin. Phys. B, 2019, 28(8): 086105.
[12]	Theoretical study of overstretching DNA-RNA hybrid duplex Dong-Ni Yang(杨东尼), Zhen-Sheng Zhong(钟振声), Wen-Zhao Liu(刘文钊), Thitima Rujiralai, Jie Ma(马杰). Chin. Phys. B, 2019, 28(6): 068701.
[13]	Effects of helium implantation on mechanical properties of (Al_0.31Cr_0.20Fe_0.14Ni_0.35)O high entropy oxide films Zhao-Ming Yang(杨朝明), Kun Zhang(张坤), Nan Qiu(裘南), Hai-Bin Zhang(张海斌), Yuan Wang(汪渊), Jian Chen(陈坚). Chin. Phys. B, 2019, 28(4): 046201.
[14]	Physical properties of B₄N₄-I and B₄N₄-Ⅱ: First-principles study Zhenyang Ma(马振洋), Peng Wang(王鹏), Fang Yan(阎芳), Chunlei Shi(史春蕾), Yi Tian(田毅). Chin. Phys. B, 2019, 28(3): 036101.
[15]	Spectra properties of Yb³⁺, Er³⁺: Sc₂SiO₅ crystal Yanyan Xue(薛艳艳), Lihe Zheng(郑丽和), Dapeng Jiang(姜大朋), Qinglin Sai(赛青林), Liangbi Su(苏良碧), Jun Xu(徐军). Chin. Phys. B, 2019, 28(3): 037802.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

Cite this article:

Online attention

Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations