-
There exists still the controversy on the stable structure of Laves-phase Co2(HfTa) alloys with the C14,C15 or C36 structures.In this study,the stability,electronic and thermodynamic properties of Laves-phase Co2(HfTa) were investigated.In order to fully understand the influence of magnetic state and temperature on phase stability,we systematically study the free energy change at finite temperature,elastic stability,and phonon dispersion.The low Curie temperature could be estimated,which suggests the Co2(HfTa) alloys adopt the paramagnetic state at wide temperature range.Results indicate that the lattice vibration and electronic excitation have an important effect on the phase stability.The ground state of Co2Hf compound is C14-type structure,while the ground state of Co2Ta is a C36,without the effect of temperature.After doping Hf with different concentrations (0.25,0.50,0.75) in Co2Ta,the most stable structure still adopts the C36-type structure.After considering the contribution of vibration entropy and electron entropy,the relatively stable structures of Co2Hf and Co2Ta undergoes the C36-C14 phase transition.In addition,the thermodynamic properties,including Debye temperature,heat capacity and vibration entropy,which vary with pressure and temperature,are studied.The electronic properties of Co2Hf and Co2Ta compounds are analyzed by the charge difference and density of states.The similar electronic density of states between different phases suggest that this Lave phases have the similar stability.The Hf-Co bonding with a certain direction is revealed.Our results are of great significance for understanding the structure and properties of Co2Hf and Co2Ta compounds.
-
Keywords:
- Co2(HfTa) /
- Laves phase stability /
- thermo-physical properties /
- first-principles calculation
-
[1] Stein F, Leineweber A 2021 Journal of Materials Science 56 5321
[2] Zhang S-X L S-Y, Yan D-L, Yu Q, Ren H-T, Yu B, Li D-J 2021 Acta Phys. Sin. 70 117102[张硕鑫,刘士余,严达利,余浅,任海涛,于彬,李德军2021物理学报70 117102]
[3] Zhang Y, Fu H, He J, Xie J 2022 Journal of Alloys and Compounds 891 162016
[4] Burzo E, Gratz E, Pop V 1993 Journal of magnetism and magnetic materials 123 159
[5] Chen K C, Peterson E J, Thoma D J 2001 Intermetallics 9 771
[6] Chen K C, Chu F, Kotula P G, Thoma D 2001 Intermetallics 9 785
[7] Concas G, Congiu F, Belošević-Čavor J, Cekić B 2007 Zeitschrift für Naturforschung A 62 452
[8] Wang C, Chen X, Yang P, Zhang Q, Yang S, Lu Y, Guo Y, Liu X 2022 Journal of Alloys and Compounds 925 166723
[9] Ooshima M, Tanaka K, Okamoto N L, Kishida K, Inui H 2010 Journal of Alloys and Compounds 508 71
[10] Omori T, Oikawa K, Sato J, Ohnuma I, Kattner U R, Kainuma R, Ishida K 2013 Intermetallics 32 274
[11] Povstugar I, Choi P-P, Neumeier S, Bauer A, Zenk C H, Göken M, Raabe D 2014 Acta Materialia 78 78
[12] Dragsdorf R, Foreing W 1962 Acta Crystallographica 15 531
[13] Baheti V A, Roy S, Ravi R, Paul A 2013 Intermetallics 33 87
[14] Shinagawa K, Chinen H, Omori T, Oikawa K, Ohnuma I, Ishida K, Kainuma R 2014 Intermetallics 49 87
[15] Wang P, Koßmann J, Kattner U R, Palumbo M, Hammerschmidt T, Olson G B 2019 Calphad 64 205
[16] Zhou C, Guo C, Li C, Du Z 2019 Calphad 66 101649
[17] Asano S, Ishida S 1988 Journal of Physics F:Metal Physics 18 501
[18] Stein F, Palm M, Sauthoff G 2004 Intermetallics 12 713
[19] Von Keitz A, Sauthoff G 2002 Intermetallics 10 497
[20] Thoma D, Perepezko J 1995 Journal of alloys and compounds 224 330
[21] Wang L, Kong Y, Oehring M, Song M, Pyczak F 2022 Journal of Alloys and Compounds 906 164261
[22] Levy O, Hart G L, Curtarolo S 2010 Acta Materialia 58 2887
[23] Segall M, Lindan P J, Probert M a, Pickard C J, Hasnip P J, Clark S, Payne M 2002 Journal of physics:condensed matter 14 2717
[24] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K, Payne M C 2005 Zeitschrift für kristallographie-crystalline materials 220 567
[25] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Physical review letters 100 136406
[26] Monkhorst H J, Pack J D 1976 Physical review B 13 5188
[27] Pfrommer B G, Côté M, Louie S G, Cohen M L 1997 Journal of Computational Physics 131 233
[28] Wang Q, Li Q, Ding H, Tian F 2022 Computational Condensed Matter 32 e00721
[29] Sun Y, Zhou Y, Gurunathan R, Zhang J-Y, Hu M, Liu W, Xu B, Snyder G J 2021 Journal of Materials Chemistry C 9 8506
[30] Wu R, Wang Y-P, Shao L, Wang W, Tang B-Y 2021 Chinese Journal of Chemical Engineering 40 315
[31] Gao J, Liu Q, Jiang C, Fan D, Zhang M, Liu F, Tang B 2022 Chin. J. High Press. Phys 36 051101
[32] Jana A, Sridar S, Fries S G, Hammerschmidt T, Kumar K H 2020 Intermetallics 116 106640
[33] Chen S, Sun Y, Duan Y-H, Huang B, Peng M-J 2015 Journal of Alloys and Compounds 630 202
[34] Özer T 2020 Canadian Journal of Physics 98 357
[35] Cheng T-m, Yu G-l, Zhang X-x 2022 Physica B:Condensed Matter 645 414268
[36] Xu Y, Cao Y, Hu C, Zhang C, Tian C, Alzoabi S, Santos N, Zhou S 2021 Solid State Sciences 115 106580
[37] Xu N, Chen Y, Chen S, Zhang W, Li S, Song R, Zhang J 2023 Journal of Materials Research and Technology 26 4825
[38] Jian Y, Huang Z, Xing J, Sun L, Liu Y, Gao P 2019 Materials Chemistry and Physics 221 311
[39] Boudrifa O, Bouhemadou A, Guechi N, Bin-Omran S, Al-Douri Y, Khenata R 2015 Journal of alloys and compounds 618 84
[40] Hong D, Zeng W, Liu F-S, Tang B, Liu Q-J 2019 Physica B:Condensed Matter 558 100
[41] Yuan W L, Yao B X, Li X, Hu S B, Ren W 2024 Acta Phys. Sin. 73 086104[袁文翎,姚碧霞,李喜,胡顺波,任伟2024物理学报73 086104]
[42] Liu Z C, Zhou J, Chen F, Peng B, Peng W Y, Zhang A S, Deng X H, Luo X Z, Liu R X, Liu D W, Huang Y, Yan J 2023 Acta Phys. Sin. 72 186301[刘郅澄周,陈凡,彭彪,彭文屹,章爱生,邓晓华,罗显芝,刘日新,刘德武,黄雨,阎军2023物理学报72 186301]
计量
- 文章访问数: 119
- PDF下载量: 5
- 被引次数: 0