First-Principles Investigation on Phase Stability, Mechanical Properties, Bonding Characteristic and Slip Properties of Ti-Co Binary Intermetallic Compounds

Ti-Co binary intermetallic compounds have attracted lots of attention due to their excellent toughness and interesting anomalous ductility. However, systematic theoretical calculations of alloy properties of different Ti-Co compounds have not been properly investigated yet. In this work, first-principles calculations were performed to study the phase stability, mechanical properties bonding characteristic and slip properties of five Ti-Co binary compounds. The negative enthalpy of formation and cohesive energy showed that all the Ti-Co binary compounds were thermodynamically stable, and TiCo is the most mechanically stable one. According to the elastic stability criterion, these compounds are also mechanically stable. In addition, the mechanical anisotropy of Ti-Co compounds was analyzed by the anisotropy index and the three-dimensional surface of Young’s modulus, where Ti2Co shows the strongest anisotropy, and TiCo2(h) has weakest anisotropy. The phonon calculations of these compounds also show that all five Ti-Co compounds are thermodynamically stable. The density of states (DOS) and differential charge density distributions were analyzed to identify the chemical bonding characteristics of the Ti-Co binary compounds, which exhibit metal and covalent-like bonding and different magnetic properties. Finally, the plastic deformation mechanism of Ti-Co compounds was understood by calculating the generalized stacking fault energy (GSFE) of different slip systems. The anomalous ductility of TiCo and TiCo3 mainly arises from the complex slip system and the lower slip energy barrier of the compounds.

[1]  Hang Wang,et al.  Phase equilibria in Ti-rich portion and thermodynamic re-optimization of Co–Ti system , 2022, Journal of Iron and Steel Research International.

[2]  Jinxin Yu,et al.  Effects of alloying elements on the atomic structure, elastic and thermodynamic properties of L12-Co3(V, Ti) compound , 2021, Materials Today Communications.

[3]  M. Mills,et al.  Stacking fault energy in concentrated alloys , 2021, Nature Communications.

[4]  D. Raabe,et al.  Effects of Mo on the mechanical behavior of γ/γʹ-strengthened Co-Ti-based alloys , 2020 .

[5]  Jun Cheng,et al.  Role of Ru on the microstructure and property of novel Co–Ti–V Superalloy , 2020, Journal of Materials Research.

[6]  Fusen Yuan,et al.  Cross stacking faults in Zr(Fe,Cr)2 face-centered cubic Laves phase nanoparticle , 2020, Applied Surface Science.

[7]  Yongchang Liu,et al.  Effect of Ti addition on high-temperature oxidation behavior of Co–Ni-based superalloy , 2020 .

[8]  J. Zavašnik,et al.  Crystal structure and composition dependence of mechanical properties of single-crystalline NbCo2 Laves phase , 2020 .

[9]  P. Choi,et al.  Microstructural evolution of the heat affected zone of a Co–Ti–W alloy upon laser cladding with a CoNiCrAlY coating , 2019 .

[10]  F. Stein,et al.  The Co–Ti system revisited: About the cubic-to-hexagonal Laves phase transformation and other controversial features of the phase diagram , 2019 .

[11]  S. Korte-Kerzel,et al.  Basal slip in Laves phases: The synchroshear dislocation , 2019, Scripta Materialia.

[12]  Jian Zhou,et al.  Structural stability and mechanical properties of Co3(Al, M) (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W) compounds , 2018, Computational Materials Science.

[13]  O. Adesina,et al.  Evaluation of microstructure, microhardness, and electrochemical properties of laser-deposited Ti-Co coatings on Ti-6Al-4V Alloy , 2018 .

[14]  H. S. Liu,et al.  Measurement of phase equilibria in Ti-Co-Pt ternary system , 2018 .

[15]  Ying Zhang,et al.  Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM): A comprehensive first-principles study , 2018 .

[16]  Caiju Li,et al.  Stability and elastic properties of B2 CoX (X = Ti, Zr and Hf) intermetallic compounds as a function of pressure , 2018 .

[17]  J. Matinlinna,et al.  Binary titanium alloys as dental implant materials—a review , 2017, Regenerative biomaterials.

[18]  Yang Liu,et al.  Controlling coexisting attractors of an impacting system via linear augmentation , 2017 .

[19]  H. S. Liu,et al.  Investigation of phase equilibria in the Ti-Co-Zr ternary system , 2017 .

[20]  X. Chong,et al.  Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds , 2017 .

[21]  X. Chong,et al.  Mechanical properties and electronic structures of Fe-Al intermetallic , 2017 .

[22]  Romain Gaillac,et al.  ELATE: an open-source online application for analysis and visualization of elastic tensors , 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

[23]  E. L. Albuquerque,et al.  Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations , 2015 .

[24]  H. Sehitoglu,et al.  Dislocation slip and twinning in Ni-based L12 type alloys , 2014 .

[25]  M. Peng,et al.  Stability, elastic properties and electronic structures of the stable Zr–Al intermetallic compounds: A first-principles investigation , 2014 .

[26]  G. Welsch,et al.  Evaluation of an experimental Ti-Co alloy for dental restorations. , 2013, Journal of biomedical materials research. Part B, Applied biomaterials.

[27]  Y. Zhan,et al.  Microstructural Characteristics of Ti-Co Alloys for Biomedical Applications , 2013 .

[28]  G. Surucu,et al.  Structural and mechanical stability of rare-earth diborides , 2013 .

[29]  E. Deligoz,et al.  The elastic and mechanical properties of MB12 (M = Zr, Hf, Y, Lu) as a function of pressure , 2013 .

[30]  D. Clarke,et al.  Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure , 2012 .

[31]  S. Agnew,et al.  Hard slip mechanisms in B2 CoTi , 2012 .

[32]  I. Tanaka,et al.  Phonon-phonon interactions in transition metals , 2011, 1103.0137.

[33]  Dianzhong Li,et al.  Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses , 2011, 1102.4063.

[34]  S. Agnew,et al.  Mechanisms of Ductility in CoTi and CoZr B2 Intermetallics , 2010 .

[35]  Hua-ming Wang,et al.  Microstructure and dry sliding wear resistance of CoTi intermetallic alloy , 2009 .

[36]  Isao Tanaka,et al.  First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures , 2008 .

[37]  Martin Ostoja-Starzewski,et al.  Universal elastic anisotropy index. , 2008, Physical review letters.

[38]  Xiaojuan Liu,et al.  Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles , 2007 .

[39]  Suneel Kodambaka,et al.  Mechanical stability of possible structures of PtN investigated using first-principles calculations , 2006 .

[40]  A. Kuwabara,et al.  Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations , 2006 .

[41]  C. Yeh,et al.  Preparation of CoTi intermetallics by self-propagating combustion synthesis , 2005 .

[42]  K. Miwa,et al.  First-principles calculations for development of low elastic modulus Ti alloys , 2004 .

[43]  T. Lograsso,et al.  Mechanical properties of single crystal YAg , 2004 .

[44]  M. Sakata,et al.  Covalent bonds and their crucial effects on pseudogap formation in α-Al(Mn, Re)Si icosahedral quasicrystalline approximant , 2003 .

[45]  Shaoqing Wang,et al.  Ab initio elastic constants for the lonsdaleite phases of C, Si and Ge , 2003 .

[46]  W. Boettinger,et al.  Determination of the CoTi congruent melting point and thermodynamic reassessment of the Co-Ti system , 2001 .

[47]  J. Moodera,et al.  Band structure and density of States effects in co-based magnetic tunnel junctions. , 2001, Physical review letters.

[48]  Y. Kaneno,et al.  Tensile property and fracture behavior of hot-rolled CoTi intermetallic compound , 2001 .

[49]  G. Guo,et al.  Gradient-Corrected Density Functional Calculation of Elastic Constants of Fe, Co and Ni in bcc, fcc and hcp Structures , 2000 .

[50]  I. Ansara,et al.  Thermodynamic modelling of the Co–Ti system , 2000 .

[51]  J. Moodera,et al.  Measuring the spin polarization of a metal with a superconducting point contact , 1998, Science.

[52]  V. Pugachevich,et al.  Study of phase separation in Ti-Co-N thin films on silicon substrate , 1997 .

[53]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[54]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[55]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[56]  V. Pugachevich,et al.  CoSi2 formation in contact systems based on Ti-Co alloy with low cobalt content , 1995 .

[57]  Qingbing Liu,et al.  On superplasticity of two phase α-titanium—intermetallic Ti-(Co,Ni)-Al alloys , 1995 .

[58]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[59]  J. Murray.  The Co−Ti (Cobalt−Titanium) system , 1982 .

[60]  D. Chadi,et al.  Special points for Brillouin-zone integrations , 1977 .

[61]  V. Vítek,et al.  Intrinsic stacking faults in body-centred cubic crystals , 1968 .

[62]  O. Anderson,et al.  A simplified method for calculating the debye temperature from elastic constants , 1963 .

[63]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[64]  Yong Du,et al.  Thermodynamic description and simulation of solidification microstructure in the Co-Ti system , 2020 .

[65]  J. Seol,et al.  On the microstructural evolution and partitioning behavior of L12-structured γ′-based Co-Ti-W alloys upon Cr and Al alloying , 2019, Intermetallics.

[66]  Liang Sun,et al.  Phase stability, mechanical properties and electronic structures of Ti Al binary compounds by first principles calculations , 2019, Materials Chemistry and Physics.

[67]  X. J. Liu,et al.  Novel Co-Ti-V-base superalloys reinforced by L12-ordered γ′ phase , 2018 .

[68]  Ilven Mutlu,et al.  Synthesis and characterization of Ti–Co alloy foam for biomedical applications , 2016 .

[69]  Cheng Wang,et al.  Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations , 2013 .

[70]  V. Vítek,et al.  Chapter 87 - Non-planar Dislocation Cores: A Ubiquitous Phenomenon Affecting Mechanical Properties of Crystalline Materials , 2008 .

[71]  H. Yasuda,et al.  Elastic Constants of Co3Ti and CoTi Intermetallic Compounds , 1991 .