CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K-1473 K |
D D Satikunvar1,†, N K Bhatt2, and B Y Thakore1 |
1 Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat 388120, India; 2 Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar, Gujarat 364001, India |
|
|
Abstract We have studied the structural and atomic transport properties of liquid f-shell Yb in the temperature range 1123 K-1473 K. Pair interactions between atoms are derived using a local pseudopotential. The potential parameters are fitted to the phonon dispersion curve at room temperature. The local pseudopotential used in the present study is computationally more efficient with only three parameters, and it is found to be transferable to the liquid phase without changing the parameters. Since the various computed properties agree with reported theoretical and experimental findings, the adopted fitting scheme is justified. As a significant outcome of the study, we find that (i) the melting in Yb is governed by the Lindemann's law, (ii) the mass transport mechanism obeys the Arrhenius law, (iii) the role of the three-particle correlation function in deriving the velocity autocorrelation function is small, (iv) the mean-square atomic displacement is more sensitive to the choice of interaction potential than the other bulk properties, and (v) liquid Yb does not show liquid-liquid phase transition within the studied temperature range. Further, due to the good description of the structural and mass transport properties, we propose that Yb remains divalent at reduced density.
|
Received: 11 April 2022
Revised: 09 August 2022
Accepted manuscript online: 26 August 2022
|
PACS:
|
61.25.Mv
|
(Liquid metals and alloys)
|
|
71.20.Eh
|
(Rare earth metals and alloys)
|
|
66.10.cg
|
(Mass diffusion, including self-diffusion, mutual diffusion, tracer diffusion, etc.)
|
|
71.15.Dx
|
(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
|
|
Corresponding Authors:
D D Satikunvar
E-mail: dhavalsatikunvar@gmail.com
|
Cite this article:
D D Satikunvar, N K Bhatt, and B Y Thakore Structural and mass transport properties of liquid ytterbium in the temperature range 1123 K-1473 K 2023 Chin. Phys. B 32 067101
|
[1] Hammond C R 2000 The element, in Handbook of Chemistry and Physics (CRC Press) [2] Geong Y, Sahu J K, Pagne D N and Nilsson J 2004 Opt. Exp. 12 6008 [3] Wang J Q, Wang W H and Bai H Y2009 J. Appl. Phys. Lett. 94 041910 [4] Novikov V N and Sokolov A P2006 Phys. Rev. B 74 064203 [5] Wang W H 2006 J. Appl. Phys. 99 096506 [6] Wang Y Y, Zhao W, Li G, Li Y C and Liu R P2013 Mater. Lett. 110 184 [7] Shimoji M 1977 Liquid Metals: An Introduction to the Physics and Chemistry of Metals in the Liquid State (Academic Press) [8] Brooks B R, et al.2009 J. Comput. Chem. 30 1545 [9] Phillips J C, et al.2005 J. Comput. Chem. 26 1781 [10] Case D A, et al.2006 J. Comput. Chem. 26 1668 [11] Spoel D V, Lindahl E, Hess B, Groenhof G, Mark A E and Berendsen H J C2005 J. Comput. Chem. 26 1701 [12] Christen M, et al.2005 J. Comput. Chem. 26 1719 [13] Smith W, Yong C W and Rodger P M2002 Mol. Simu. 28 385 [14] Humphrey W, Danke A and Schulten K1996 J. Mol. Graph. 14 33 [15] Bergman D L, Laaksonen L and Laaksonen A1997 J. Mol. Graph. 15 301 [16] Zhang J, Fuller J and An Q2021 J. Phys. Chem. B 125 8876 [17] Patel A B and Sheng H2020 Phys Rev. B 102 064101 [18] Lynes O, Austin J and Kerridge A2019 Phys. Chem. Chem. Phys. 21 13809 [19] Harrison W A 1966 Pseudopotential in Theory of Metals (New York: Benjamin) [20] Harrison W A and Wills J M1982 Phys. Rev. B 25 5007 [21] Bhatt N K 2007 Thermodynamic properties of some metals at high temperatures (PhD Thesis, Sardar Patel University) [22] Patel A B, Bhatt N K, Thakore B Y, Vyas P R and Jani A R2014 Phys. Chem. Liq. 52 471 [23] Patel A B, Bhatt N K, Thakore B Y, Vyas P R and Jani A R2014 Mol. Phys. 112 2000 [24] Patel A B, Bhatt N K, Thakore B Y Vyas P R and Jani A R2014 Eur. Phys. J. B 87 39 [25] Joshi R H, Satikunvar D D, Bhatt N K, Thakore B Y and Jani A R2016 Adv. Material. Res. 1141 24 [26] Thakor P B, Gajjar P N and Jani A R2006 Commun. Theor. Phys. 46 337 [27] Thakor P B, Gajjar P N and Jani A R2002 J. Phys. Condens. Matt. 5 493 [28] Bhatia K G, Bhatt N K, Vyas P R and Gohel V B2015 AIP Conf. Proc. 1665 110014 [29] Baria J K2003 Chin. Phys. Lett. 20 894 [30] Rosengren A, Ebbsjo I and Johansson B1975 Phys. Rev. B 12 1337 [31] Moriarty J A, Benedict L X, Glosli J N, Hood R Q, Orlikowski D A, Patel M V, Söderlind P, Streitz F H, Tang M and Yang L H2006 J. Mater. Res. 21 563 [32] Moriarty J A, Belak J F, Rudd R E, Söderlind P, Streitz F H and Yang L H2002 J. Phys. Condens. Matt. 14 2825 [33] Moriarty J A and Widom M1997 Phys. Rev. B 56 7905 [34] Moriarty J A1970 Phys. Rev. B 1 1363 [35] Moriarty J A1972 Phys. Rev. B 5 2066 [36] Moriarty J A1972 Phys. Rev. B 6 1239 [37] Moriarty J A1990 Phys. Rev. B 42 1609 [38] Satikunvar D D, Bhatt N K and Thakore B Y2021 J. Appl. Phys. 129 035107 [39] Stassis C, Loong C K, Theisen C and Nicklow R M1982 Phys. Rev. B 26 4106 [40] http://sites.google.com/site/eampotentials/Yb [41] Bhatt N K, Thakore B Y, Vyas P R and Jani A R2010 Int. J. Thermophys. 31 2159 [42] Bhatt N K, Thakore B Y, Vyas P R and Jani A R2010 Phys. B 405 3492 [43] Lindemann F A 1910 Z. Phys. 11 609 [44] Gilvary J J1956 Phys. Rev. 102 308 [45] Lawson A C2009 Philo. Manga. 89 1757 [46] Vopson M M, Rogers N and Hepburn I2020 Solid State Commun. 318 113977 [47] Wallace D C1991 Proceedings: Mathematical and Physical Sciences 433 615 [48] Joshi R H, Bhatt N K, Thakore B Y, Vyas P R and Jani A R2018 Comput. Condens. Matter 15 79 [49] Joshi R H, Thakore B Y, Vyas P R, Jani A R and Bhatt N K2017 Chin. Phys. B 26 116502 [50] Baria J K and Jani A R2010 Physica B 405 2065 [51] Baria J K, Gajjar P N and Jani A R 2002 Ind. J. Pure Appl. Phys. 40 714 [52] Onwuagba B N1987 Phys. Status. Solidi. B 141 105 [53] Ichimaru S and Utsumi K1981 Phys. Rev. B 24 7385 [54] Vora A M 2012 Bulg. J. Phys. 39 215 [55] Lai S K, Akinlade O and Tosi M P1990 Phys. Rev. A 41 5482 [56] Akinlade O, Lai S K and Tosi M P1990 Phys. B 167 61 [57] Lai S K1985 Phys. Rev. A 31 3886 [58] Palmer R G and Weeks J D1973 J. Chem. Phys. 58 4171 [59] Frenkel D Luijin F and Binder P M1992 Eur. Phys. Lett. 20 7 [60] Tankeshwar K, Singla B and Pathak K N1991 J. Phys. Condens. Matt. 3 3173 [61] Waseda Y 1980 The Structure of Non-Crystalline Materials (MacGraw: New York) [62] Khusnutdinoff R M, Galimzyanov B N and Mokshin A V2018 J. Expert. Theor. Phys. 126 83 [63] Wallace D C1997 Phys. Rev. E 56 1981 [64] Wittenberg L J and DeWitt R 1973 Viscosity of Liquid Rare-Earth and Actinide Metals (In Proc. of the Second Int. Conf. on the Properties of Liquid Metals (London: Taylor)) [65] Postovalov V G, Romanov E P and Kondrat'ev V P2009 Phys. Met. Meta. 107 1 [66] Dariel M P Handbook on the Physics and Chemistry of Rare Earths (North-Holland Publishing Company: Netherlands) [67] Khatun M N and Gosh R C2021 Phys. Lett. A 403 127385 [68] Battezzati L and Greer A L1989 Acta Metall. 37 1791 [69] Hirai M1993 Isij Inter. 33 251 |
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|