Abstract—The enthalpies of formation of γ- and δ-modifications of the TiCu phase were estimated using the density-functional method. The enthalpies of formation are –22 and –12.8 kJ/mol for the γ- and δ-TiCu, respectively. The comparison of X-ray data and quantum-chemical calculations demonstrates that the discrepancy in the experimental values of enthalpy of formation of the TiCu crystals correlates with different content of the γ and δ modifications in the TiCu alloy.
Similar content being viewed by others
REFERENCES
U. Gelius, A. B. Kolpachev, O. V. Kolpacheva, Ya. Nikiforov, and A. A. Chularis, “Electronic energy structure of TiCu and Ti2Cu,” Russ. J. Struct. Chem. 42, No. 4, 578–582 (2001).
V. G. Shmorgun, O. V. Slautin, D. A. Evstropov, A. O. Taube, and Yu. I. Bondarenko, “Structure and mechanical properties of metal-intermetallic composites of Ti–Cu system,” Izv. Vuzov. Poroshkovaya Metallurgiya i Funktsional’nye Pokrytiya, No. 4, 36–40 (2014).
G. P. Luchinskii, Chemistry of Titanium (Khimiya, Moscow, 1971), p. 472.
M. Konieczny, “Mechanical properties and deformation behaviour of laminated titanium-intermetallic composites synthesised using Ti and Cu foils,” Kovove Mater. 48, No. 1, 47–53 (2010). https://doi.org/10.4149/km2010147-53
I. Shon, N. Kim, S-L. Du, S-W. Cho, and W. Kimet, “Rapid consolidation of nanostructured TiCu compound by high frequency induction heating and its mechanical properties,” Mater. Trans. 51, No. 11, 2129–2131 (2010). https://doi.org/10.2320/matertrans.M2010251
M. Karlsson, “An X-ray study of the phases in the copper-titanium system,” J. Inst. Met. 79, 391 (1951).
A. S. Rogachev, S. G. Vadchenko, A. S. Shchukin, S. D. Kovalev, and A. S. Aronin, “Self-propagating crystallization wavesin the TiCu amorphous alloy,” JETP Lett. 104, No. 10, 726–729 (2016). https://doi.org/10.1134/S0021364016220124
Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology. New Series. Group III: Condensed Matter. Volume 43. Crystal Structures of Inorganic Compounds. Subvolume A. Structure Types. Part 11. Space groups (135) P4 2 /mbc – (123) P4/mmm, Ed. by P. Villars and K. Cenzual (Springer, Berlin, 2012), Vol. 126, p. 362. https://doi.org/10.1007/978-3-642-22847-6_2
M. Arita, R. Kinaka, and M. Someno, “Application of the metal-hydrogen equilibration for determining thermodynamic properties in the Ti-Cu system,” Metall. Trans. A 10, No. 5, 529–534 (1979).
O. J. Kleppa and Sh. Watanabe, “Thermochemistry of alloys of transition metals: Part III. Copper–Silver, ‒Titanium, Zirconium, and –Hafnium at 1373 K,” Metal. Trans. B 13, No. 3, 391–401 (1982).
N. Saunders, “Phase diagram calculation for eight glass forming alloys system,” Calphad 9, No. 4, 297–309 (1985). https://doi.org/10.1016/0364-5916(85)90001-X
C. Colinet, F. Pasturel, and R. H. J. Buschow, “Enthalpy of formation of Ti-Cu intermetallic and amorphous phases,” J. Alloys Compd. 247, No. 2, 15–19 (1997). https://doi.org/10.1016/S0925-8388(96) 02590-X
M. A. Turchanin, P. G. Agraval, and A. R. Abdulov, “Thermodynamics of liquid alloys and metastable phase transformations in the copper-titanium system,” Powder Metall. Met. Ceram. 47, No. 5–6, 259–263 (2008).
J. Rodriguez-Carvaja, “Recent Developments of the Program FULLPROF,” in Commission on Powder Diffraction (IUCr) (IUCr Newsletter, 2001), Vol. 26, pp. 12–19.
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. Van de Streek, and P. A. Wood, “Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures,” J. Appl. Crystallogr. 41, 466–470 (2008). https://doi.org/10.1107/S0021889807067908
G. Kresse and J. Furthmuller, “Efficient iterative schemes for ab initio total-energy calculations using,” Phys. Rev. 54, No. 16, 11169–1187 (1996). https://doi.org/10.1103/PhysRevB.54.11169
G. Kresse and J. Furthmuller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput,” Mater. Sci. 6, No. 1, 15–50. https://doi.org/10.1016/0927-0256(96)00008-0
S. Grimme, J. Antjny, S. Ehrlich, and S. A. Krieg, “A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,” J. Chem. Phys. 132, No. 15, 154104–154107 (2010). https://doi.org/10.1063/1.3382344
S. Grimme, S. Ehrlich, and L. Goerigk, “Effect of the damping function in dispersion corrected density functional theory,” J. Comput. Chem. 32, No. 7, 1456–1465 (2011). https://doi.org/10.1002/jcc.21759
Zh-S. Nong, J-Ch. Zhu, H-L. Yu, and Zh-H. Lai, “First principles calculation of intermetallic compounds in FeTiCoNiVCrMncuAl system high entropy alloy,” Trans. Nonferrous Met. Soc. China 22, No. 6, 1437–1444 (2012). https://doi.org/10.1016/S1003-6326(11)61338-1
C. Colinet, “Ab-initio calculation of enthalpies of formation of intermetallic compounds and enthalpies of mixing of solid solutions,” Intermetallics 11, 1095–1102 (2003). https://doi.org/10.1016/S0966-9795(03)00147-X
T. Uesugi, S. Miyamae, and K. Higashi, “Enthalpies of solution in Ti–X (X = Mo, Nb, V and W) alloys from first principlies calculations,” Mater. Trans. 54, No. 4, 484–492 (2013). https://doi.org/10.2320/matertrans.MC201209
W. Casior and F. Debski, “Enthalpy of formation of intermetallic phases from Fe-Ni-Ti system. Comparative studies,” Arch. Metall. Mater. 57, No. 4, 1095–1104 (2012). https://doi.org/10.2478/v10172-012-0122-4
Q. Guo and O. I. Kleppa, “Standard enthalpies of formation of some alloys formed between group IV elements and group VIII elements, determined by high-temperature direct synthesis calorimetry II. Alloys of (Ti, Zr, Hf) with (Co, Ni),” J. Alloys Compd. 269, Nos. 1–2, 181–186 (1998).
Q. Guo and O. I. Kleppa, “Standard enthalpies of formation of some alloys formed between group IV elements and group VIII elements, determined by high-temperature direct synthesis calorimetry II. Alloys of (Ti, Zr, Hf) with (Rh, Pd, Pt),” J. Alloys Compd. 266, Nos. 1–2, 224–229 (1998).
Funding
The work is performed within the state assignment ISMAN (theme 44 No. 0091-2018-0001). S.A. Guda acknowledges the financial support of The Southern Federal University (VnGr-07/2017-08).
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated by O. Golovnya
Rights and permissions
About this article
Cite this article
Konovalihin, S.V., Chuev, I.I., Guda, S.A. et al. Estimation of Enthalpy of Formation of TiCu by Density Functional Method. Phys. Metals Metallogr. 121, 1188–1192 (2020). https://doi.org/10.1134/S0031918X20120078
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0031918X20120078