Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 123, Issue -, Pages 70-78Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2016.06.015
Keywords
Cu-Ti intermetallics; Phase stability; Mechanical properties; Electronic structure; First-principles study
Categories
Funding
- National Natural Science Foundation of China [51371070, U1537201]
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To design a high-performance Cu-Ti intermetallic coating, first-principles calculation is conducted to systematically investigate the phase stability, mechanical and electronic properties of the Cu-Ti binary intermetallics. The phase stability and mechanical properties are studied by calculating the formation enthalpy and independent elastic constants, respectively. The calculated formation enthalpy indicates that beta-Cu4Ti, CuTi and CuTi2 are stable phases at 0 K, while alpha-Cu4Ti, Cu3Ti, Cu3Ti2, and Cu4Ti3 are meta-stable phases. In addition, the mechanical properties of Cu-Ti intermetallics present a positive correlation with their formation enthalpy. The electronic structures of the Cu-Ti intermetallics are evaluated by analyzing the bonds character to reveal the bonding characteristics, which is crucial to the phase stability and mechanical properties. Among the Cu-Ti intermetallics studied, CuTi phase exhibits the highest stability, hardness and a higher brittleness among all Cu-Ti intermetallics, while other Cu-Ti intermetallics show good toughness. Based on the calculated results, a high strength Cu-Ti intermetallic coating consisting of hard CuTi particles on a ductile Cu4Ti3 matrix is proposed. (C) 2016 Elsevier B.V. All rights reserved.
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