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Published in: Rare Metals 5/2021

07-01-2021 | Original Article

Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure

Authors: Zong-Bo Li, Kai Xiong, Cheng-Chen Jin, Ying-Jie Sun, Bao-Wen Wang, Shun-Meng Zhang, Jun-Jie He, Yong Mao

Published in: Rare Metals | Issue 5/2021

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Abstract

In this work, the impacts of pressure on the structural, mechanical, thermodynamic and electronic properties of typical Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds were investigated systematically by the first-principles density function theory calculations. The calculated lattice parameters, volume and elastic constants of Pt3M compounds are in good agreement with available experimental and calculation values. With the increase in pressure, the lattice parameters and volume of Pt3M compounds decrease, while the elastic constants, bulk modulus, shear modulus and Young’s modulus increase. The variations in Pugh’s ratio and Poisson’s ratio indicate that these Pt3M compounds are mechanically stable and ductile. The mechanical anisotropy of these Pt3M compounds is enhanced by rising pressure. Thermodynamic analysis indicates that sound velocity and Debye temperature increase with the increase in stress. The charge distribution does not change obviously, implying that no phase transition occurs in the range of 0–100 GPa.

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Appendix
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Literature
[2]
go back to reference Wen YF, Sun J, Huang J. First—principles study of stacking fault energies in Ni3Al intermetallic alloys. Trans Nonferrous Metal Soc. 2012;22(3):661. Wen YF, Sun J, Huang J. First—principles study of stacking fault energies in Ni3Al intermetallic alloys. Trans Nonferrous Metal Soc. 2012;22(3):661.
[3]
go back to reference Sato J, Omori T, Oikawa K, Ohnuma I, Kainuma R, Ishida K. Cobalt-base high-temperature alloys. Science. 2006;312(5770):90. Sato J, Omori T, Oikawa K, Ohnuma I, Kainuma R, Ishida K. Cobalt-base high-temperature alloys. Science. 2006;312(5770):90.
[4]
go back to reference Hill P, Cornish L, Fairbank G. New developments in high-temperature platinum alloys. JOM. 2001;53(10):19. Hill P, Cornish L, Fairbank G. New developments in high-temperature platinum alloys. JOM. 2001;53(10):19.
[5]
go back to reference Yamabe-Mitarai Y, Gu Y, Huang C, Völkl R, Harada H. Platinum-group-metal-based intermetallics as high-temperature structural materials. JOM. 2004;56(9):34. Yamabe-Mitarai Y, Gu Y, Huang C, Völkl R, Harada H. Platinum-group-metal-based intermetallics as high-temperature structural materials. JOM. 2004;56(9):34.
[7]
go back to reference Völkl R, Wenderoth M, Preussner J, Vorberg S, Fischer B, Yamabe-Mitarai Y, Harada H, Glatzel UJMS. Development of a precipitation-strengthened Pt-base superalloy. Mater Sci Eng A. 2009;510(15):328. Völkl R, Wenderoth M, Preussner J, Vorberg S, Fischer B, Yamabe-Mitarai Y, Harada H, Glatzel UJMS. Development of a precipitation-strengthened Pt-base superalloy. Mater Sci Eng A. 2009;510(15):328.
[8]
go back to reference Wenderoth M, Vorberg S, Fischer B, Yamabe-Mitarai Y, Harada H, Glatzel U, Völkl RJMS. Influence of Nb, Ta and Ti on microstructure and high-temperature strength of precipitation-hardened Pt-base alloys. Mater Sci Eng A. 2008;483:509. Wenderoth M, Vorberg S, Fischer B, Yamabe-Mitarai Y, Harada H, Glatzel U, Völkl RJMS. Influence of Nb, Ta and Ti on microstructure and high-temperature strength of precipitation-hardened Pt-base alloys. Mater Sci Eng A. 2008;483:509.
[9]
go back to reference Wenderoth M, Völkl R, Vorberg S, Yamabe-Mitarai Y, Harada H, Glatzel UJI. Microstructure, oxidation resistance and high-temperature strength of γ′ hardened Pt-base alloys. Intermetallics. 2007;15(4):539. Wenderoth M, Völkl R, Vorberg S, Yamabe-Mitarai Y, Harada H, Glatzel UJI. Microstructure, oxidation resistance and high-temperature strength of γ′ hardened Pt-base alloys. Intermetallics. 2007;15(4):539.
[10]
go back to reference Völkl R, Yamabe-Mitarai Y, Huang C, Harada H. Stabilizing the L12 structure of Pt3Al (r) in the Pt-Al-Sc system. Metall Mater Trans A. 2005;36(11):2881. Völkl R, Yamabe-Mitarai Y, Huang C, Harada H. Stabilizing the L12 structure of Pt3Al (r) in the Pt-Al-Sc system. Metall Mater Trans A. 2005;36(11):2881.
[11]
go back to reference Puangsombut P, Tantavichet N. Effect of plating bath composition on chemical composition and oxygen reduction reaction activity of electrodeposited Pt–Co catalysts. Rare Met. 2018;38(2):95. Puangsombut P, Tantavichet N. Effect of plating bath composition on chemical composition and oxygen reduction reaction activity of electrodeposited Pt–Co catalysts. Rare Met. 2018;38(2):95.
[12]
go back to reference Vorberg S, Fischer B, Wenderoth M, Glatzel U, Völkl R. A TEM investigation of the γ/γ′ phase boundary in Pt-based alloys. JOM. 2005;57(3):49. Vorberg S, Fischer B, Wenderoth M, Glatzel U, Völkl R. A TEM investigation of the γ/γ′ phase boundary in Pt-based alloys. JOM. 2005;57(3):49.
[13]
go back to reference Vorberg S, Wenderoth M, Fischer B, Glatzel U, Völkl RJJ. Pt-Al-Cr-Ni superalloys: heat treatment and microstructure. JOM. 2004;56(9):40. Vorberg S, Wenderoth M, Fischer B, Glatzel U, Völkl RJJ. Pt-Al-Cr-Ni superalloys: heat treatment and microstructure. JOM. 2004;56(9):40.
[14]
go back to reference Fairbank GB, Humphreys CJ, Kelly A, Jones CN. Ultra-high temperature intermetallics for the third millennium. Intermetallics. 2000;8(9):1091. Fairbank GB, Humphreys CJ, Kelly A, Jones CN. Ultra-high temperature intermetallics for the third millennium. Intermetallics. 2000;8(9):1091.
[15]
go back to reference Hill PJ, Biggs T, Ellis P, Hohls J, Taylor S, Wolff IM. An assessment of ternary precipitation-strengthened Pt alloys for ultra-high temperature applications. Mater Sci Eng A. 2001;301(2):167. Hill PJ, Biggs T, Ellis P, Hohls J, Taylor S, Wolff IM. An assessment of ternary precipitation-strengthened Pt alloys for ultra-high temperature applications. Mater Sci Eng A. 2001;301(2):167.
[16]
go back to reference Liebscher CH, Glatzel U. Configuration of superdislocations in the γ′-Pt3Al phase of a Pt-based superalloy. Intermetallics. 2014;48:71. Liebscher CH, Glatzel U. Configuration of superdislocations in the γ′-Pt3Al phase of a Pt-based superalloy. Intermetallics. 2014;48:71.
[17]
go back to reference Everaerts J, Papadaki C, Li W, Korsunsky AM. Evaluation of single crystal elastic stiffness coefficients of a nickel-based superalloy by electron backscatter diffraction and nanoindentation. J Mech Phys Solids. 2019;131:303. Everaerts J, Papadaki C, Li W, Korsunsky AM. Evaluation of single crystal elastic stiffness coefficients of a nickel-based superalloy by electron backscatter diffraction and nanoindentation. J Mech Phys Solids. 2019;131:303.
[18]
go back to reference Xiong K, Lu H, Gu J. Atomistic simulations of the nanoindentation-induced incipient plasticity in Ni3Al crystal. Comput Mater Sci. 2016;115:214. Xiong K, Lu H, Gu J. Atomistic simulations of the nanoindentation-induced incipient plasticity in Ni3Al crystal. Comput Mater Sci. 2016;115:214.
[20]
go back to reference Yong S, Sugui T, Huichen Y, Delong S, Shuang L. Microstructure evolution and its effect on creep behavior of single crystal Ni-based superalloys with various orientations. Mater Sci Eng A. 2016;668:243. Yong S, Sugui T, Huichen Y, Delong S, Shuang L. Microstructure evolution and its effect on creep behavior of single crystal Ni-based superalloys with various orientations. Mater Sci Eng A. 2016;668:243.
[21]
go back to reference Han GM, Yu JJ, Sun YL, Sun FX, Hu ZQ. Anisotropic stress rupture properties of the nickel-base single crystal superalloy SRR99. Mater Sci Eng A. 2010;527(21):5383. Han GM, Yu JJ, Sun YL, Sun FX, Hu ZQ. Anisotropic stress rupture properties of the nickel-base single crystal superalloy SRR99. Mater Sci Eng A. 2010;527(21):5383.
[22]
go back to reference Agudo Jácome L, Nörtershäuser P, Somsen C, Dlouhý A, Eggeler G. On the nature of γ′ phase cutting and its effect on high temperature and low stress creep anisotropy of Ni-base single crystal superalloys. Acta Mater. 2014;69:246. Agudo Jácome L, Nörtershäuser P, Somsen C, Dlouhý A, Eggeler G. On the nature of γ′ phase cutting and its effect on high temperature and low stress creep anisotropy of Ni-base single crystal superalloys. Acta Mater. 2014;69:246.
[23]
go back to reference Pan Y, Wen M. Ab-initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al. Vacuum. 2018;156:419. Pan Y, Wen M. Ab-initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al. Vacuum. 2018;156:419.
[24]
go back to reference Sun YJ, Xiong K, Zhang SM, Mao Y. First-principles investigations on the elastic properties of platinum group metals (Pt, Pd, and Ru). Mater Sci Forum. 2019;944:761. Sun YJ, Xiong K, Zhang SM, Mao Y. First-principles investigations on the elastic properties of platinum group metals (Pt, Pd, and Ru). Mater Sci Forum. 2019;944:761.
[25]
go back to reference Thakur V, Pagare G. Theoretical calculations of elastic, mechanical and thermal properties of REPt3 (RE = Sc, Y and Lu) intermetallic compounds based on DFT. Indian J Phys. 2018;92(12):1503. Thakur V, Pagare G. Theoretical calculations of elastic, mechanical and thermal properties of REPt3 (RE = Sc, Y and Lu) intermetallic compounds based on DFT. Indian J Phys. 2018;92(12):1503.
[26]
go back to reference Boulechfar R, Khenioui Y, Drablia S, Meradji H, Abu-Jafar M, Omran SB, Khenata R, Ghemid S. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds. Solid State Commun. 2018;273:23. Boulechfar R, Khenioui Y, Drablia S, Meradji H, Abu-Jafar M, Omran SB, Khenata R, Ghemid S. Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds. Solid State Commun. 2018;273:23.
[27]
go back to reference Benamer A, Roumili A, Medkour Y, Charifi Z. First principle study of structural, elastic and electronic properties of APt3 (A = Mg, Sc, Y and Zr). Philos. Mag. 2018;98(5):408. Benamer A, Roumili A, Medkour Y, Charifi Z. First principle study of structural, elastic and electronic properties of APt3 (A = Mg, Sc, Y and Zr). Philos. Mag. 2018;98(5):408.
[28]
go back to reference Li X, Chen X, Han L, Ruan C, Lu P, Guan P. First-principles study of the structural, elastic and electronic properties of Pt3M alloys. J Mater Res. 2016;31(19):2956. Li X, Chen X, Han L, Ruan C, Lu P, Guan P. First-principles study of the structural, elastic and electronic properties of Pt3M alloys. J Mater Res. 2016;31(19):2956.
[29]
go back to reference Li Z, Xiong K, Sun Y, Jin C, Zhang S, He J, Mao Y. First-principles study of mechanical and thermodynamic properties of intermetallic Pt3M (M = Al, Hf, Zr Co, Y, Sc). Comput Condens Matter. 2020;23:e00462. Li Z, Xiong K, Sun Y, Jin C, Zhang S, He J, Mao Y. First-principles study of mechanical and thermodynamic properties of intermetallic Pt3M (M = Al, Hf, Zr Co, Y, Sc). Comput Condens Matter. 2020;23:e00462.
[30]
go back to reference Oya-Seimiya Y, Shinoda T, Suzuki T. Low temperature strength anomaly of L12 type intermetallic compounds Co3Ti and Pt3Al. Mater Trans. 1996;37(9):1464. Oya-Seimiya Y, Shinoda T, Suzuki T. Low temperature strength anomaly of L12 type intermetallic compounds Co3Ti and Pt3Al. Mater Trans. 1996;37(9):1464.
[31]
go back to reference Gornostyrev YN, Kontsevoi OY, Maksyutov A, Freeman AJ, Katsnelson M, Trefilov A, Lichtenshtein AI. Negative yield stress temperature anomaly and structural instability of Pt3Al. Phys Rev B. 2004;70(1):014102. Gornostyrev YN, Kontsevoi OY, Maksyutov A, Freeman AJ, Katsnelson M, Trefilov A, Lichtenshtein AI. Negative yield stress temperature anomaly and structural instability of Pt3Al. Phys Rev B. 2004;70(1):014102.
[32]
go back to reference Liu Y, Huang H, Pan Y, Zhao G, Liang Z. First-principles study on the phase transition, elastic properties and electronic structure of Pt3Al alloys under high pressure. J Alloy Compd. 2014;597:200. Liu Y, Huang H, Pan Y, Zhao G, Liang Z. First-principles study on the phase transition, elastic properties and electronic structure of Pt3Al alloys under high pressure. J Alloy Compd. 2014;597:200.
[33]
go back to reference Li Z, Xiong K, Sun Y, Chen X, He J, Zhang S, Fu Y, Mao Y. First-principles investigations of structural, elastic, thermodynamic and electronic properties of Pt3Hf compound under pressure. IOP Conf Ser Mater Sci Eng. 2020;733:12030. Li Z, Xiong K, Sun Y, Chen X, He J, Zhang S, Fu Y, Mao Y. First-principles investigations of structural, elastic, thermodynamic and electronic properties of Pt3Hf compound under pressure. IOP Conf Ser Mater Sci Eng. 2020;733:12030.
[34]
go back to reference Popoola AI, Chown LH, Cornish LA. Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state. Turk J Phys. 2014;38(1):10. Popoola AI, Chown LH, Cornish LA. Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state. Turk J Phys. 2014;38(1):10.
[35]
go back to reference Chen B, Qi S, Song H, Zhang C, Shen J. First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3 (X = Ir, Pd, Pt and Rh) under high pressure. Mod Phys Lett B. 2015;29(32):1550201. Chen B, Qi S, Song H, Zhang C, Shen J. First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3 (X = Ir, Pd, Pt and Rh) under high pressure. Mod Phys Lett B. 2015;29(32):1550201.
[36]
go back to reference Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77(18):3865. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77(18):3865.
[37]
go back to reference Blöchl PE. Projector augmented-wave method. Phys Rev B. 1994;50(24):17953. Blöchl PE. Projector augmented-wave method. Phys Rev B. 1994;50(24):17953.
[38]
go back to reference Pack JD, Monkhorst HJ. “Special points for Brillouin-zone integrations”—a reply. Phys Rev B. 1997;16(4):1748. Pack JD, Monkhorst HJ. “Special points for Brillouin-zone integrations”—a reply. Phys Rev B. 1997;16(4):1748.
[39]
go back to reference Le Page Y, Saxe P. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress. Phys Rev B. 2002;65(10):104104. Le Page Y, Saxe P. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress. Phys Rev B. 2002;65(10):104104.
[40]
go back to reference Wu K, Jin Z. Thermodynamic assessment of the Al-Pt binary system. J Phase Equilib. 2000;21(3):221. Wu K, Jin Z. Thermodynamic assessment of the Al-Pt binary system. J Phase Equilib. 2000;21(3):221.
[41]
go back to reference Wang D, Xin HL, Hovden R, Wang H, Yu Y, Muller DA, DiSalvo FJ, Abruña HD. Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts. Nat Mater. 2013;12(1):81. Wang D, Xin HL, Hovden R, Wang H, Yu Y, Muller DA, DiSalvo FJ, Abruña HD. Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts. Nat Mater. 2013;12(1):81.
[42]
go back to reference Pecora L, Ficalora PJ. Some bulk and thin film properties of ZrPt3 and HfPt3. J Electron Mater. 1997;6(5):531. Pecora L, Ficalora PJ. Some bulk and thin film properties of ZrPt3 and HfPt3. J Electron Mater. 1997;6(5):531.
[43]
go back to reference Dwight A, Downey J, Conner RA. Some AB3 compounds of the transitiom metals. Acta Crystallogr. 1961;14(1):75. Dwight A, Downey J, Conner RA. Some AB3 compounds of the transitiom metals. Acta Crystallogr. 1961;14(1):75.
[44]
go back to reference Zhao Y, Yu J, Wu L, Wan B, Zhang Y, Gao R, Zhang J, Gou H. Mechanical properties and electronic structures of diverse PtAl intermetallics: first-principles calculations. Comput Mater Sci. 2016;124:273. Zhao Y, Yu J, Wu L, Wan B, Zhang Y, Gao R, Zhang J, Gou H. Mechanical properties and electronic structures of diverse PtAl intermetallics: first-principles calculations. Comput Mater Sci. 2016;124:273.
[45]
go back to reference Wang J, Yip S, Phillpot S, Wolf D. Crystal instabilities at finite strain. Phys Rev Lett. 1993;71(25):4182. Wang J, Yip S, Phillpot S, Wolf D. Crystal instabilities at finite strain. Phys Rev Lett. 1993;71(25):4182.
[46]
go back to reference Voigt W. Ueber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper. Ann. Phys.-Berlin. 1889;274(12):573. Voigt W. Ueber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper. Ann. Phys.-Berlin. 1889;274(12):573.
[47]
go back to reference Reuss A. Berechnung der Fliessgrenze von Mischkristallen auf Grund der Plastizitatsbedingung fur Einkristalle. Z Angew Math Mech. 1929;9(1):49. Reuss A. Berechnung der Fliessgrenze von Mischkristallen auf Grund der Plastizitatsbedingung fur Einkristalle. Z Angew Math Mech. 1929;9(1):49.
[48]
go back to reference Hill R. The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A. 1952;65(5):349. Hill R. The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A. 1952;65(5):349.
[49]
go back to reference Ranganathan SI, Ostoja-Starzewski M. Universal elastic anisotropy index. Phys Rev Lett. 2008;101(5):55504. Ranganathan SI, Ostoja-Starzewski M. Universal elastic anisotropy index. Phys Rev Lett. 2008;101(5):55504.
[50]
go back to reference Gaillac R, Pullumbi P, Coudert FX. ELATE: an open-source online application for analysis and visualization of elastic tensors. J. Phys.-Condes. Matter. 2016;28(27):275201. Gaillac R, Pullumbi P, Coudert FX. ELATE: an open-source online application for analysis and visualization of elastic tensors. J. Phys.-Condes. Matter. 2016;28(27):275201.
[51]
go back to reference Anderson OLJJP, Solids C. A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids. 1963;24(7):909. Anderson OLJJP, Solids C. A simplified method for calculating the Debye temperature from elastic constants. J Phys Chem Solids. 1963;24(7):909.
[52]
go back to reference Chen Q, Huang Z, Zhao Z, Hu C. Thermal stabilities, elastic properties and electronic structures of B2-MgRE (RE = Sc, Y, La) by first-principles calculations. Comput Mater Sci. 2013;67:196. Chen Q, Huang Z, Zhao Z, Hu C. Thermal stabilities, elastic properties and electronic structures of B2-MgRE (RE = Sc, Y, La) by first-principles calculations. Comput Mater Sci. 2013;67:196.
Metadata
Title
Structural, mechanical, thermodynamic and electronic properties of Pt3M (M = Al, Co, Hf, Sc, Y, Zr) compounds under high pressure
Authors
Zong-Bo Li
Kai Xiong
Cheng-Chen Jin
Ying-Jie Sun
Bao-Wen Wang
Shun-Meng Zhang
Jun-Jie He
Yong Mao
Publication date
07-01-2021
Publisher
Nonferrous Metals Society of China
Published in
Rare Metals / Issue 5/2021
Print ISSN: 1001-0521
Electronic ISSN: 1867-7185
DOI
https://doi.org/10.1007/s12598-020-01656-2

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