Chin. Phys. Lett.  2014, Vol. 31 Issue (08): 088101    DOI: 10.1088/0256-307X/31/8/088101
CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
The Phase Stability, Thermodynamics Properties and Electronic Structures of L12-Type Al3Sc and Al3Y under High Pressures
DUAN Yong-Hua1,2**, HUANG Bo1, SUN Yong1, PENG Ming-Jun1, ZHOU Sheng-Gang1
1School of Material Science and Engineering, Kunming University of Science and Technology, Kunming 650093
2Key Lab of Advance Materials in Rare and Precious and Nonferrous Metals (Ministry of Education), Kunming 650093
Cite this article:   
DUAN Yong-Hua, HUANG Bo, SUN Yong et al  2014 Chin. Phys. Lett. 31 088101
Download: PDF(970KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract The phase stability, thermodynamics properties and electronic structures of L12-Al3Sc and Al3Y compounds under pressure up to 40 GPa are investigated by using first-principles within a local density approximation. The results of formation energies show that Al3Sc is more stable than Al3Y and the stability of Al3Sc will be better with the increasing pressure. The Gibbs free energy, heat capacity, Debye temperature and thermal expansion coefficient are also investigated. The decreasing density of states at the Fermi level and the strengthening Sc/Y-d orbital hybridization with Al (s, p) under high pressure lead to the observed increase of the structural stability for L12-Al3Sc and Al3Y under pressures.
PACS:  81.05.Je (Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  65.40.-b (Thermal properties of crystalline solids)  
  71.15.Nc (Total energy and cohesive energy calculations)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/31/8/088101       OR      https://cpl.iphy.ac.cn/Y2014/V31/I08/088101
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
DUAN Yong-Hua
HUANG Bo
SUN Yong
PENG Ming-Jun
ZHOU Sheng-Gang
[1] Hyde K B et al 2001 Acta Mater. 49 1327
[2] Lee S et al 2002 Acta Mater. 50 553
[3] Novotny G M and Ardell A J 2001 Mater. Sci. Eng. A 318 144
[4] Pan Q L et al 2001 Acta Metall. Sin. 37 749
[5] Jahnátek M et al 2005 Phys. Rev. B 71 024101
[6] Liu C and Stiegler J 1984 Science 226 636
[7] Reshak A H et al 2010 J. Solid State Chem. 183 1290
[8] Tian T et al 2013 Solid State Commun. 159 69
[9] Jahnátek M et al 2007 Philos. Mag. 87 1769
[10] Wu J et al 2011 Solid State Sci. 13 120
[11] Oku M et al 2003 J. Alloys Compd. 358 264
[12] Yoo M Y 1989 J. Mater. Res. 4 50
[13] Stoloff N S and Davies R G 1966 Prog. Mater. Sci. 13 3
[14] Schuster J C and Bauer J 1985 J. Less-Common Met. 109 345
[15] Dagerhamn T 1967 Ark. Foer Kemi 27 363
[16] Segall M D et al 2002 J. Phys.: Condens. Matter 14 2717
[17] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[18] Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[19] Feng J et al 2008 Acta Phys. -Chim. Sin. 24 2007
[20] Duan Y H and Sun Y 2013 Sci. Chin. Phys. Mech. Astron. 56 1854
[21] Wang H Y et al 2013 Acta Phys. Sin. 62 068105
[22] Duan Y H et al 2014 J. Alloys Compd. 585 587
[23] Speziale S et al 2001 J. Geophy. Res. 106 515
[24] Hao Y J et al 2007 Chin. Phys. 16 217
[25] Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[26] Rechkin V W et al 1964 Soviet Phys. Cryst. 9 325
[27] Zhou O et al 1992 Science 255 833
[28] Zhang X D and Wang S Q 2013 Acta Metall. Sin. 49 501
[29] Wang N and Tang B Y 2009 Acta Phys. Sin. 58 s230 (in Chinese)
[30] Mao Z et al 2011 Acta Mater. 59 3012
[31] Wolverton C and Ozolins V 2006 Phys. Rev. B 73 144104
[32] Chen Y et al 2009 Chin. Phys. Lett. 26 048101
[33] Duan Y H et al 2014 J. Alloys Compd. 585 587
[34] Debye P 1912 Ann. Phys. 39 89
[35] Petit A T and Dulong P L 1819 Ann. Chim. Phys. 10 95
[36] Haddadi K et al 2012 Comput. Mater. Sci. 53 204
[37] Schoenlein R W et al 1987 Phys. Rev. Lett. 58 1680
[38] Duan Y H et al 2010 Physica B 405 701
[39] Tian T et al 2013 Solid State Commun. 159 69
[40] Nie Y Z et al 2007 J. Cent. South Univ. (Sci. Tech. ) 38 1072
[41] Moruzzi V L et al 1988 Phys. Rev. B 37 790
Related articles from Frontiers Journals
[1] LENG Sen-Lin, SHI Wei, LI Guo-Rong, ZHENG Liao-Ying. Potential Barrier Behavior of BaTiO3–(Bi0.5Na0.5)TiO3 Positive Temperature Coefficient of Resistivity Ceramic[J]. Chin. Phys. Lett., 2015, 32(4): 088101
[2] KHUAT Vanthanh, MA Yun-Can, SI Jin-Hai, CHEN Tao, CHEN Feng, HOU Xun. Fabrication of Micro-Grooves in Silicon Carbide Using Femtosecond Laser Irradiation and Acid Etching[J]. Chin. Phys. Lett., 2014, 31(03): 088101
[3] LIAO Bin, WU Xian-Ying, LIANG Hong, ZHANG Xu, LIU An-Dong. Preparation and Photocurrent Performance of Highly Ordered Titania Nanotube Implanted with Ag/Cu Metal Ions[J]. Chin. Phys. Lett., 2010, 27(7): 088101
[4] DU Yu-Lei. Electronic Structure and Elastic Properties of Ti3AlC from First-Principles Calculations[J]. Chin. Phys. Lett., 2009, 26(11): 088101
[5] SUN Jin-Feng, LI Xiao-Pu, LIANG Bao-Yan, ZHAO Yu-Cheng, WANG Ming-Zhi. Effects of Raw Material Content on Efficiency of TiN Synthesized by Reactive Ball Milling Ti and Urea[J]. Chin. Phys. Lett., 2009, 26(7): 088101
[6] CHEN Yi, SHEN Jiang, CHEN Nan-Xian. Structural and Thermodynamic Properties of M3W3N (M=Fe, Co, Ni)[J]. Chin. Phys. Lett., 2009, 26(4): 088101
[7] DING Xi-Dong, FU Gang, XIONG Xiao-Min, ZHANG Jin-Xiu. Characterization Method of Polycrystalline Materials Using Conductive Atomic Force Microscopy[J]. Chin. Phys. Lett., 2008, 25(10): 088101
[8] QIU Li-Xia, YAO Bin, DING Zhan-Hui, ZHAO Xu-Dong, JI Hong, DU Xiao-Bo, JIA Xiao-Peng, ZHENG Wei-Tao. Reactive Mechanical Alloying Synthesis of Nanocrystalline Cubic Zirconium Nitride[J]. Chin. Phys. Lett., 2008, 25(5): 088101
[9] YANG Da-Peng, LI Ying-Ai, YANG Xu-Xin, DU Yong-Hui, JI Xiao-Rui, GONG Xi-Liang, SU Zuo-Peng, ZHANG Tie-Chen. Chemical Synthesis and Characterization of Flaky h-BCN at High Pressure and High Temperature[J]. Chin. Phys. Lett., 2007, 24(4): 088101
[10] SU Zuo-Peng, DU Yong-Hui, JI Xiao-Rui, YANG Da-Peng, YANG Xu-Xin, GONG Xi-Liang, ZHANG Tie-Chen. Synthesis of Cubic Boron Nitride by the Reaction of Li3N and B2O3[J]. Chin. Phys. Lett., 2006, 23(8): 088101
[11] YANG Da-Peng, SU Zuo-Peng, DU Yong-Hui, JI Xiao-Rui, YANG Xu-Xin, GONG Xi-Liang, ZHANG Tie-Chen. Growth Feature of Cubic Boron Nitride on c-BN Crystal Substrates[J]. Chin. Phys. Lett., 2006, 23(5): 088101
[12] YANG Liu-Xiang, ZHAO Jing-Geng, YU Yong, LI Feng-Ying, YU Ri-Cheng, JIN Chang-Qing. Metallization of Cu3N Semiconductor under High Pressure[J]. Chin. Phys. Lett., 2006, 23(2): 088101
[13] SHEN Long-Hai, CUI Qi-Liang, ZHANG Jian, LI Xue-Fei, ZHOU Qiang, ZOU Guang-Tian. A New Method for Preparation of Nanocrystalline Molybdenum Nitride[J]. Chin. Phys. Lett., 2005, 22(12): 088101
[14] LI Yang, WANG Li-Duo, DUAN Lian, QIU Yong. A New Method with Sandwiched Composite Films for Encapsulating Flexible OLEDs[J]. Chin. Phys. Lett., 2005, 22(6): 088101
[15] ZHAO Jing-Geng, YANG Liu-Xiang, YU Yong, YOU Shu-Jie, YU Ri-Cheng, LI Feng-Ying, CHEN Liang-Chen, JIN Chang-Qing, LI Xiao-Dong, LI Yan-Chun, LIU Jing. Isostructural Phase Transition of TiN under High Pressure[J]. Chin. Phys. Lett., 2005, 22(5): 088101
Viewed
Full text


Abstract