Abstract
The effect of Al content and crystal structures on ground state, phase stability, elasticity and thermodynamics of Ni1−xAlx (x = 0.25, 0.50 and 0.75) binary chemically disordered systems are investigated using first-principles method in combination with quasi-harmonic Debye-Grüneisen model. The special quasirandom structures are applied to model disordered body-centered cubic (bcc) and face-centered cubic (fcc) phases. The Gibbs free energy of mixing of equiatomic Ni0.5Al0.5 is the lowest. The nonmagnetic fcc structure’ Ni1−xAlx are predicted to be more favorable phases. Disordered Ni1−xAlx are less stable than ordered L21 Ni3Al and B2 NiAl, and L21 phase is the most likely to form a nuclear growth. The somewhat different impact of Al content on elastic properties has been extracted that the resistance to volume change, shear deformation and elastic deformation of Ni1−xAlx decrease with increasing Al content. For bcc and fcc phases, Ni0.75Al0.25 and Ni0.25Al0.75 are predicted to be ductile behavior, while Ni0.5Al0.5 exhibit brittleness. The structural, vibrational and electronic contributions are taken into account to study the thermodynamic properties at finite temperature. The lattice constants a and volumetric thermal expansion coefficient α of Ni1−xAlx systems increase with the increase of Al content. Nevertheless, it is decreasing for heat capacity Cv and C vibv . The vibrational entropy Svib of bcc Ni0.25Al0.75 is the largest in considered temperature. The α, C vibv and Svib of disordered Ni1−xAlx are larger than that of ordered Ni3Al and NiAl. Vibrational and electronic entropy are the dominating at finite temperature stabilization mechanism.
Graphic Abstract
Similar content being viewed by others
References
R.C. Reed, The Superalloys: Fundamentals and Applications (Cambridge University Press, Cambridge, 2008)
D.B. Miracle, The physical and mechanical properties of NiAl. Acta Metall. Mater. 41, 649–684 (1993)
H.Y. Geng, N.X. Chen, M.H.F. Sluiter, First-principles equation of state and phase stability for the Ni-Al system under high pressures. Phys. Rev. B 70, 094203 (2004)
D. Shi, B. Wen, R. Melnik, S. Yao, T. Li, First-principles studies of Al-Ni intermetallic compounds. J. Solid State Chem. 182, 2664–2669 (2009)
Z. Wen, Y. Zhao, H. Hou, J. Tian, P. Han, First-principles study of Ni-Al intermetallic compounds under various temperature and pressure. Superlattice Microstruct. 103, 9–18 (2017)
D.E. Kim, S.L. Shang, Z.K. Liu, Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations. Intermetallics 18, 1163–1171 (2010)
W. Zhao, Z. Sun, S. Gong, Synergistic effect of co-alloying elements on site preferences and elastic properties of Ni3Al: a first-principles study. Intermetallics 65, 75–80 (2015)
A. Kumar, A. Chernatynskiy, M. Hong, S.R. Phillpot, S.B. Sinnott, An ab initio investigation of the effect of alloying elements on the elastic properties and magnetic behavior of Ni3Al. Comput. Mater. Sci. 101, 39–46 (2015)
J.-Q. He, Y. Wang, M.-F. Yan, Y. Yang, L. Wang, First-principles study of NiAl microalloyed with Sc, Y, La and Nd. Comput. Mater. Sci. 50, 545–549 (2010)
A.V. Ponomareva, Y.K. Vekilov, I.A. Abrikosov, Effect of Re content on elastic properties of B2 NiAl from ab initio calculations. J. Alloys Compd. 586, S274–S278 (2014)
Y. Cao, P. Zhu, J. Zhu, Y. Liu, First-principles study of NiAl alloyed with Co. Comput. Mater. Sci. 111, 34–40 (2016)
Y.-J. Wang, C.-Y. Wang, A comparison of the ideal strength between L12 Co3(Al, W) and Ni3Al under tension and shear from first-principles calculations. Appl. Phys. Lett. 94, 261909 (2009)
M.-L. Huang, C.-Y. Wang, Effects of boron and carbon on the ideal strength of Ni solution and Ni3Al intermetallics: a first-principles study of tensile deformation. Comput. Mater. Sci. 140, 140–147 (2017)
Z. Wen, Y. Zhao, H. Li, Y. Zhang, S. Wang, H. Hou, Theoretical calculations of the ideal strength of Ni, NiAl and Ni3Al in tension and shear. Sci. Adv. Mater. 10, 1420–1426 (2018)
M. Šob, L. Wan, V. Vitek, The role of higher-symmetry phases in anisotropy of theoretical tensile strength of metals and intermetallics. Philos. Mag. B 78, 653–658 (1998)
A. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, Z.-K. Liu, Efficient stochastic generation of special quasirandom structures. Calphad 42, 13–18 (2013)
A. Zunger, S.-H. Wei, L. Ferreira, J.E. Bernard, Special quasirandom structures. Phys. Rev. Lett. 65, 353 (1990)
C. Jiang, L.-Q. Chen, Z.-K. Liu, First-principles study of constitutional point defects in B2 NiAl using special quasirandom structures. Acta Mater. 53, 2643–2652 (2005)
J. von Pezold, A. Dick, M. Friák, J. Neugebauer, Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: application to Al-Ti. Phys. Rev. B 81, 094203 (2010)
M.C. Gao, Y. Suzuki, H. Schweiger, O.N. Dogan, J. Hawk, M. Widom, Phase stability and elastic properties of Cr-V alloys. J. Phys. Condens. Matter 25, 15 (2013)
D. Shin, A. van de Walle, Y. Wang, Z.-K. Liu, First-principles study of ternary fcc solution phases from special quasirandom structures. Phys. Rev. B 76, 10 (2007)
D.W. Shin, Z.-K. Liu, Enthalpy of mixing for ternary fcc solid solutions from special quasirandorn structures. Calphad 32, 74–81 (2008)
C. Jiang, First-principles study of ternary bcc alloys using special quasi-random structures. Acta Mater. 57, 4716–4726 (2009)
Z. Wen, Y. Zhao, J. Tian, S. Wang, Q. Guo, H. Hou, Computation of stability, elasticity and thermodynamics in equiatomic AlCrFeNi medium-entropy alloys. J. Mater. Sci. 54, 2566–2576 (2019)
T. Zuo, M.C. Gao, L. Ouyang, X. Yang, Y. Cheng, R. Feng, S. Chen, P.K. Liaw, J.A. Hawk, Y. Zhang, Tailoring magnetic behavior of CoFeMnNiX (X = Al, Cr, Ga, and Sn) high entropy alloys by metal doping. Acta Mater. 130, 10–18 (2017)
F.Y. Tian, Y. Wang, L. Vitos, Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys. J. Appl. Phys. 121, 9 (2017)
Y. Wang, M. Yan, Q. Zhu, W.Y. Wang, Y. Wu, X. Hui, R. Otis, S.-L. Shang, Z.-K. Liu, L.-Q. Chen, Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys. Acta Mater. 143, 88–101 (2018)
Y.F. Ye, Y.H. Zhang, Q.F. He, Y. Zhuang, S. Wang, S.Q. Shi, A. Hu, J. Fan, Y. Yang, Atomic-scale distorted lattice in chemically disordered equimolar complex alloys. Acta Mater. 150, 182–194 (2018)
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996)
G. Kresse, J. Furthmüller, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)
P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)
J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)
H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976)
M. Methfessel, A.T. Paxton, High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40, 3616–3621 (1989)
Walle A. Van De, M. Asta, G. Ceder, The alloy theoretic automated toolkit: a user guide. Calphad 26, 539–553 (2002)
F. Birch, Finite elastic strain of cubic crystals. Phys. Rev. 71, 809 (1947)
Z. Wen, Y. Zhao, H. Hou, B. Wang, P. Han, The mechanical and thermodynamic properties of Heusler compounds Ni2XAl (X = Sc, Ti, V) under pressure and temperature: a first-principles study. Mater. Des. 114, 398–403 (2017)
Y. Zhao, L. Qi, Y. Jin, K. Wang, J. Tian, P. Han, The structural, elastic, electronic properties and Debye temperature of D022-Ni3V under pressure from first-principles. J. Alloys Compd. 647, 1104–1110 (2015)
J. Liu, X. Lu, Lattice constant and bulk modulus of binary fcc disordered alloys studied by the first-principles calculations. Shanghai Met. 39, 75–78 (2017)
C. Wang, J. Xu, X. Hu, D. Chen, H. Sun, B. Yu, Elastic and thermodynamic properties of NiAl and Ni3Al from first-principles calculations. Int. J. Mod. Phys. B 25, 3623–3631 (2011)
Q. Wu, S. Li, Alloying element additions to Ni3Al: site preferences and effects on elastic properties from first-principles calculations. Comput. Mater. Sci. 53, 436–443 (2012)
C. Colinet, A. Bessoud, A. Pasturel, A tight-binding analysis of cohesive properties in the Ni-Al system. J. Phys. Condens. Matter 1, 5837 (1989)
P.A. Schultz, J.W. Davenport, Bonding and brittleness in B2 structure 3d transition metal aluminides: ionic, directional, or does it make a difference. Scr. Metall. Mater. 27, 629–634 (1992)
F.Z. Chrifi-Alaoui, M. Nassik, K. Mahdouk, J.C. Gachon, Enthalpies of formation of the Al-Ni intermetallic compounds. J. Alloys Compd. 364, 121–126 (2004)
K. Rzyman, Z. Moser, R. Watson, M. Weinert, Enthalpies of formation of Ni3Al: experiment versus theory. J. Phase Equilib. 17, 173–178 (1996)
P. Nash, O. Kleppa, Composition dependence of the enthalpies of formation of NiAl. J. Alloys Compd. 321, 228–231 (2001)
M.C. Gao, J.-W. Yeh, P.K. Liaw, Y. Zhang, High-Entropy Alloys: Fundamentals and Applications (Springer, Berlin, 2016)
R. Hill, The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A 65, 349 (1952)
J.F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, Oxford, 1985)
C. Kittel, Introduction to Solid State Physics, 5th edn. (Wiley, Chichester, 1976)
Z. Wen, H. Hou, Y. Zhao, X. Yang, L. Fu, N. Wang, P. Han, First-principle study of interfacial properties of Ni-Ni3Si composite. Comput. Mater. Sci. 79, 424–428 (2013)
C. Wang, C.-Y. Wang, Ni/Ni3Al interface: a density functional theory study. Appl. Surf. Sci. 255, 3669–3675 (2009)
S.L. Shang, A. Saengdeejing, Z.G. Mei, D.E. Kim, H. Zhang, S. Ganeshan, Y. Wang, Z.-K. Liu, First-principles calculations of pure elements: equations of state and elastic stiffness constants. Comput. Mater. Sci. 48, 813–826 (2010)
H. Yasuda, T. Takasugi, M. Koiwa, Elasticity of Ni-based L12-type intermetallic compounds. Acta Metall. Mater. 40, 381–387 (1992)
H. Hou, Z. Wen, Y. Zhao, L. Fu, N. Wang, P. Han, First-principles investigations on structural, elastic, thermodynamic and electronic properties of Ni3X (X = Al, Ga and Ge) under pressure. Intermetallics 44, 110–115 (2014)
C.-H. Zhang, S. Huang, J. Shen, N.-X. Chen, Chen’s lattice inversion embedded-atom method for Ni-Al alloy. Chin. Phys. B 21, 113401 (2012)
J.W. Otto, J.K. Vassiliou, G. Frommeyer, Equation of state of polycrystalline Ni50Al50. J. Mater. Res. 12, 3106–3108 (1997)
J. Li, Y. Qi, M. Zhang, Y. Zhou, X. Li, First-principle study of adhesion, wetting and bonding on Al/Al3V(001) interface. Surf. Sci. 624, 1–7 (2014)
S.F. Pugh, XCII Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinb. Dublin Philos. Mag. J. Sci. 45, 823–843 (1954)
A. Otero-de-la-Roza, D. Abbasi-Pérez, V. Luaña, Gibbs2: a new version of the quasiharmonic model code II Models for solid-state thermodynamics, features and implementation. Comput. Phys. Commun. 182, 2232–2248 (2011)
Acknowledgements
This work is supported by the National Natural Science Foundation of China (Nos. 51774254, 51774253, 51701187, U1610123, 51674226, 51574206, 51574207) and the Science and Foundation of Guilin University of Technology (No. GUTQDJJ2019116).
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Conflict of interest
All authors declare that they have no conflict of interest.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Electronic supplementary material
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Wen, Z., Zhao, Y., Li, J. et al. Phase Stability and Thermo-Physical Properties of Nickel-Aluminum Binary Chemically Disordered Systems via First-Principles Study. Met. Mater. Int. 27, 1469–1477 (2021). https://doi.org/10.1007/s12540-019-00568-w
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12540-019-00568-w