Temperature-induced structural evolution in liquid Ag-Ga alloys

Su, Yu; Wang, Xiaodong; Ren, Yang; Cao, Qingping; Zhang, Dongxian; Jiang, Jian-Zhong

doi:10.1103/physrevb.102.224103

Temperature-induced structural evolution in liquid Ag-Ga alloys

Journal Article · Thu Dec 17 23:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.224103· OSTI ID:1797971

^[1]; Wang, Xiaodong ^[2]; Ren, Yang ^[1]; Cao, Qingping ^[1]; Zhang, Dongxian ^[1]; Jiang, Jian-Zhong ^[1]

Zhejiang Univ., Hangzhou (China)
Argonne National Lab. (ANL), Argonne, IL (United States)

Temperature-dependent atomic structural evolutions of liquid Ag₆₀ Ga₄₀ and Ag₇₀ Ga₃₀ alloys have been studied by in situ high-energy x-ray-diffraction (HEXRD) experiments combined with ab initio molecular-dynamics simulations. The experimental data show a reversible structural crossover at about 1050 ~ 1100 (± 50) K in both liquid Ag₆₀ Ga₄₀ and Ag₇₀ Ga₃₀ alloys. Obvious changes of the electrical resistivity, absolute thermoelectric power, and atomic diffusivity around the similar temperature range for both Ag-Ga liquids strongly support the HEXRD results. The origin of the liquid-to-liquid crossover in both Ag-Ga liquids was suggested to link with the rearrangements of Ag and Ga atoms, i.e., Ag and Ga atoms prefer to associate with themselves in the higher temperature range above 1100 K, consistent with the accelerated increase of the strong covalently bonded Ga–Ga dimers in both Ag-Ga liquids. In addition, more studies from the energy aspect are still desirable to understand the rearrangements of Ag and Ga atoms in the higher temperature range in both Ag-Ga liquids.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1797971

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 22 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (63)

An analysis of the specific heat capacity of liquid Au-Sn alloy based on the ideal-associated solution model Wasai, K.; Kano, M.; Mukai, K. International Journal of Thermophysics, Vol. 16, Issue 3 https://doi.org/10.1007/BF01438868	journal	May 1995
Thermodynamic analysis of the structural anomaly in liquid Au-Sn alloys Jena, A. K.; Ramachandran, T. R. Metallurgical Transactions, Vol. 2, Issue 10 https://doi.org/10.1007/BF02813288	journal	October 1971
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Interplay between atomic and electronic structure in liquid noble–polyvalent metal systems Kaban, I.; Hoyer, W. Journal of Non-Crystalline Solids, Vol. 312-314 https://doi.org/10.1016/S0022-3093(02)01647-2	journal	October 2002
Thermodynamic stability of liquid Ag–polyvalent metal alloys Shirakawa, Yoshiyuki; Arai, Yasutomo; Iida, Takamichi Thermochimica Acta, Vol. 314, Issue 1-2 https://doi.org/10.1016/S0040-6031(98)00251-2	journal	April 1998
Atomic structure of Pd81Si19 glassy alloy under high pressure Lou, H. B.; Xiong, L. H.; Ahmad, A. S. Acta Materialia, Vol. 81 https://doi.org/10.1016/j.actamat.2014.08.051	journal	December 2014
Structural and dynamical properties of liquid Ag74Ge26 alloy studied by experiments and ab initio molecular dynamics simulation Xiong, L. H.; Chen, K.; Ke, F. S. Acta Materialia, Vol. 92 https://doi.org/10.1016/j.actamat.2015.03.047	journal	June 2015
Temperature-dependent structure evolution in liquid gallium Xiong, L. H.; Wang, X. D.; Yu, Q. Acta Materialia, Vol. 128 https://doi.org/10.1016/j.actamat.2017.02.038	journal	April 2017
Structural signature in Au-based amorphous alloys Khan, Salman Ali; Wang, X. D.; Cao, Q. P. Acta Materialia, Vol. 140 https://doi.org/10.1016/j.actamat.2017.08.020	journal	November 2017
Thermodynamic assessment of the Ag–Ga system Zhang, Y.; Li, J. -B.; Liang, J. K. Calphad, Vol. 30, Issue 3 https://doi.org/10.1016/j.calphad.2006.02.004	journal	September 2006
Structure and energetics of Ni from ab initio molecular dynamics calculations Zhang, H.; Shang, S. L.; Wang, W. Y. Computational Materials Science, Vol. 89 https://doi.org/10.1016/j.commatsci.2014.03.031	journal	June 2014
Thermodynamic properties of liquid silver–gallium alloys determined from e.m.f. and calorimetric measurements Jendrzejczyk-Handzlik, Dominika; Fitzner, Krzysztof The Journal of Chemical Thermodynamics, Vol. 43, Issue 3 https://doi.org/10.1016/j.jct.2010.10.012	journal	March 2011
Evaluation of activation energies and other properties from structural studies of liquid metals and their extension to liquid Ag–In alloy Venkatesh, R.; Mishra, Raj Kumar Journal of Non-Crystalline Solids, Vol. 351, Issue 8-9 https://doi.org/10.1016/j.jnoncrysol.2005.01.001	journal	April 2005
The evolution of covalent bonding structures of liquid In–Sn alloys Zhang, Kai; Bian, Xiufang; Yang, Lei Physica B: Condensed Matter, Vol. 407, Issue 12 https://doi.org/10.1016/j.physb.2012.02.022	journal	June 2012
Temperature dependence of liquid structures in In–Sn20: diffraction experimental evidence Zu, Fang-Qiu; Li, Xian-Fen; Guo, Li-Jun Physics Letters A, Vol. 324, Issue 5-6 https://doi.org/10.1016/j.physleta.2004.03.014	journal	April 2004
Temperature-induced structural evolution in liquid Sn85Zn15 eutectic alloy Chen, X.; Yu, Q.; Su, Y. Scripta Materialia, Vol. 148 https://doi.org/10.1016/j.scriptamat.2018.01.027	journal	April 2018
Thermodynamic properties of liquid silver–indium alloys determined from e.m.f. measurements Jendrzejczyk, Dominika; Fitzner, Krzysztof Thermochimica Acta, Vol. 433, Issue 1-2 https://doi.org/10.1016/j.tca.2005.02.005	journal	August 2005
Temperature Dependences of Peak Positions in Pair Distribution Function of Metallic Liquids Zhang, Wenbiao; Wang, Xiaodong; Cao, Qing Ping The Journal of Physical Chemistry B, Vol. 123, Issue 32 https://doi.org/10.1021/acs.jpcb.9b05258	journal	July 2019
Different Thermal Responses of Local Structures in Pd ₄₃ Cu ₂₇ Ni ₁₀ P ₂₀ Alloy from Glass to Liquid Su, Yu; Wang, Xiaodong; Cao, Qingping The Journal of Physical Chemistry C, Vol. 124, Issue 36 https://doi.org/10.1021/acs.jpcc.0c05171	journal	August 2020
Temperature- and Pressure-Induced Polyamorphic Transitions in AuCuSi Alloy Ali Khan, Salman; Wang, Xiao-Dong; Saeed Ahmad, Azkar The Journal of Physical Chemistry C, Vol. 123, Issue 33 https://doi.org/10.1021/acs.jpcc.9b05167	journal	August 2019
Temperature-Dependent Structural Evolution in Au ₄₄ Ga ₅₆ Liquid Eutectic Alloy Su, Yu; Wang, Xiaodong; An, Pengfei The Journal of Physical Chemistry C, Vol. 123, Issue 41 https://doi.org/10.1021/acs.jpcc.9b06710	journal	October 2019
Simple-to-Complex Transformation in Liquid Rubidium Gorelli, Federico A.; De Panfilis, Simone; Bryk, Taras The Journal of Physical Chemistry Letters, Vol. 9, Issue 11 https://doi.org/10.1021/acs.jpclett.8b01094	journal	May 2018
Modelling the structures of amorphous metals and alloys Finney, J. L. Nature, Vol. 266, Issue 5600 https://doi.org/10.1038/266309a0	journal	March 1977
Hidden amorphous phase and reentrant supercooled liquid in Pd-Ni-P metallic glasses Lan, S.; Ren, Y.; Wei, X. Y. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14679	journal	March 2017
Liquid–liquid transition in a strong bulk metallic glass-forming liquid Wei, Shuai; Yang, Fan; Bednarcik, Jozef Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3083	journal	July 2013
One order of magnitude faster phase change at reduced power in Ti-Sb-Te Zhu, Min; Xia, Mengjiao; Rao, Feng Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5086	journal	July 2014
Evidence of liquid–liquid transition in glass-forming La50Al35Ni15 melt above liquidus temperature Xu, Wei; Sandor, Magdalena T.; Yu, Yao Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8696	journal	July 2015
Signatures of structural differences in Pt–P- and Pd–P-based bulk glass-forming liquids Gross, Oliver; Neuber, Nico; Kuball, Alexander Communications Physics, Vol. 2, Issue 1 https://doi.org/10.1038/s42005-019-0180-2	journal	July 2019
Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids Ding, Jun; Ma, Evan; Asta, Mark Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep17429	journal	November 2015
Revisiting anomalous structures in liquid Ga Tsai, K. H.; Wu, Ten-Ming; Tsay, Shiow-Fon The Journal of Chemical Physics, Vol. 132, Issue 3 https://doi.org/10.1063/1.3294565	journal	January 2010
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Local atomic structure in equilibrium and supercooled liquid Zr _75.5 Pd _24.5 Mauro, N. A.; Fu, W.; Bendert, J. C. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4737381	journal	July 2012
Evolution of optical properties of tin film from solid to liquid studied by spectroscopic ellipsometry and ab initio calculation Zhang, D. X.; Shen, B.; Zheng, Y. X. Applied Physics Letters, Vol. 104, Issue 12 https://doi.org/10.1063/1.4869722	journal	March 2014
Structural crossover in a supercooled metallic liquid and the link to a liquid-to-liquid phase transition Lan, S.; Blodgett, M.; Kelton, K. F. Applied Physics Letters, Vol. 108, Issue 21 https://doi.org/10.1063/1.4952724	journal	May 2016
Negative expansions of interatomic distances in metallic melts Lou, H.; Wang, X.; Cao, Q. Proceedings of the National Academy of Sciences, Vol. 110, Issue 25 https://doi.org/10.1073/pnas.1307967110	journal	June 2013
Anomalies in Noble-Metal-Based Liquid Alloys Terzieff, Peter Physics and Chemistry of Liquids, Vol. 41, Issue 4 https://doi.org/10.1080/0031910031000120612	journal	August 2003
Electrical resistivity and absolute thermoelectric power of liquid silver‐gallium alloys Vinckel, J.; Hugel, J.; Gasser, J. G. Philosophical Magazine B, Vol. 73, Issue 2 https://doi.org/10.1080/01418639609365821	journal	January 1996
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
High-pressure transformations in simple melts Brazhkin, V. V.; Popova, S. V.; Voloshin, R. N. High Pressure Research, Vol. 15, Issue 5 https://doi.org/10.1080/08957959708240477	journal	February 1997
The magnetic and thermodynamic properties of liquid Au-In alloys Terzieff, P.; Komarek, K. L.; Wachtel, E. Journal of Physics F: Metal Physics, Vol. 16, Issue 8 https://doi.org/10.1088/0305-4608/16/8/020	journal	August 1986
Magnetic susceptibility of liquid Ag-Ge, Ag-Sn and Ag-Pb Terzieff, P.; Tsuchiya, Y. Journal of Physics: Condensed Matter, Vol. 13, Issue 15 https://doi.org/10.1088/0953-8984/13/15/301	journal	March 2001
Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study Zhang, Feng; Sun, Yang; Ye, Zhuo Journal of Physics: Condensed Matter, Vol. 27, Issue 20 https://doi.org/10.1088/0953-8984/27/20/205701	journal	May 2015
Composition- and temperature-dependent liquid structures in Al–Cu alloys: an ab initio molecular dynamics and x-ray diffraction study Xiong, L. H.; Wang, X. D.; Cao, Q. P. Journal of Physics: Condensed Matter, Vol. 29, Issue 3 https://doi.org/10.1088/1361-648X/29/3/035101	journal	November 2016
Structure and dynamical properties of liquid Ni ₆₄ Zr ₃₆ and Ni ₆₅ Hf ₃₅ alloys: an ab initio molecular dynamics study Zhang, W. B.; Wang, X. D.; Cao, Q. P. Journal of Physics: Condensed Matter, Vol. 30, Issue 36 https://doi.org/10.1088/1361-648X/aad720	journal	August 2018
Random Packings and the Structure of Simple Liquids. I. The Geometry of Random Close Packing Finney, J. L. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 319, Issue 1539 https://doi.org/10.1098/rspa.1970.0189	journal	November 1970
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Liquid-liquid phase transition in Pb-Sn melts Zu, F. Q.; Zhu, Z. G.; Guo, L. J. Physical Review B, Vol. 64, Issue 18 https://doi.org/10.1103/PhysRevB.64.180203	journal	October 2001
Quantitative analysis based on the pair distribution function for understanding the anomalous liquid-structure change in In 20 Sn 80 Liu, C. S.; Li, G. X.; Liang, Y. F. Physical Review B, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevB.71.064204	journal	February 2005
Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics Pasturel, A.; Tasci, Emre S.; Sluiter, Marcel H. F. Physical Review B, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevB.81.140202	journal	April 2010
Short- and medium-range order in Zr 80 Pt 20 liquids Mauro, N. A.; Wessels, V.; Bendert, J. C. Physical Review B, Vol. 83, Issue 18 https://doi.org/10.1103/PhysRevB.83.184109	journal	May 2011
Origin of splitting of the second peak in the pair-distribution function for metallic glasses Pan, S. P.; Qin, J. Y.; Wang, W. M. Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.092201	journal	September 2011
Local order and dynamic properties in liquid Au-Ge eutectic alloys by ab initio molecular dynamics Pasturel, A.; Jakse, N. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134201	journal	October 2011
Liquid-to-liquid crossover in the GaIn eutectic alloy Yu, Q.; Wang, X. D.; Su, Y. Physical Review B, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevB.95.224203	journal	June 2017
First-Order Liquid-Liquid Phase Transition in Cerium Cadien, A.; Hu, Q. Y.; Meng, Y. Physical Review Letters, Vol. 110, Issue 12 https://doi.org/10.1103/PhysRevLett.110.125503	journal	March 2013
Pressure-Induced Structural Change of Liquid Silicon Funamori, Nobumasa; Tsuji, Kazuhiko Physical Review Letters, Vol. 88, Issue 25 https://doi.org/10.1103/PhysRevLett.88.255508	journal	June 2002
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions Juhás, P.; Davis, T.; Farrow, C. L. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813005190	journal	March 2013
Magnetic and Thermodynamical Properties of Liquid Ag-Polyvalent Alloys Arai, Yasutomo; Shirakawa, Yoshiyuki; Tamaki, Shigeru Journal of the Physical Society of Japan, Vol. 64, Issue 7 https://doi.org/10.1143/JPSJ.64.2594	journal	July 1995
Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium Gong, X. G.; Chiarotti, G. L.; Parrinello, M. Europhysics Letters (EPL), Vol. 21, Issue 4 https://doi.org/10.1209/0295-5075/21/4/015	journal	February 1993
Thermodynamic Study of Liquid Ag–In and Ag–Ga Alloys with a Knudsen Cell-Mass Spectrometer Qi, Guojun; Hino, Mitsuhisa; Azakami, Takeshi Materials Transactions, JIM, Vol. 30, Issue 8 https://doi.org/10.2320/matertrans1989.30.575	journal	January 1989

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