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First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion

  • Zichao Rong
  • , Peidong Hao
  • , Min Tang
  • , Peng Chen
  • , Fengxian Li
  • , Jianhong Yi
  • , Daniel Şopu
  • , Jürgen Eckert
  • , Yichun Liu
  • Kunming University of Science and Technology
  • Technische Universität Darmstadt
  • Erich-Schmid-Institut für Materialwissenschaft der Österreichischen Akademie der Wissenschaften

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Begutachtung

Abstract

Spherical aberration-corrected high-resolution transmission electron microscopy images reveal that Ti in the carbon-nanotube-reinforced-Ti (CNT/Ti) composites synthesized via the high-pressure torsion method has a face-centered cubic (fcc) lattice structure. The intrinsic properties of the fcc/hexagonal close-packed (hcp)-Ti boundary with orientation relationships of [111⎯⎯] fcc//[0002]hcp and {011}fcc//{21⎯⎯1⎯⎯0} hcp between the fcc-Ti and hcp-Ti are revealed through a first-principles investigation. Interface relaxation verifies that the nucleation of the fcc-Ti structure requires a minimum stable thickness of three atomic layers. When the pressure increases, the interface adhesion work, W ad, of the fcc-Ti(111⎯⎯)/hcp-Ti(0002) interface decreases, the surface energy increases, and the interface bonding strength of the fcc/hcp-Ti boundary decreases. Moreover, the hcp-Ti(0002)/fcc-Ti(111−)boundary becomes unstable under high pressure, enhancing the nucleation and growth of the fcc-Ti phase at the boundary. The results of this study help in understanding the correlation between the inherent attributes of the fcc/hcp-Ti boundary, and the properties of CNT titanium composites are improved.
OriginalspracheEnglisch
Aufsatznummer2100093
Seitenumfang9
FachzeitschriftPhysica Status Solidi (B) Basic Research
Jahrgang258.2021
Ausgabenummer7
DOIs
PublikationsstatusVeröffentlicht - Juli 2021

Bibliographische Notiz

Funding Information:
The authors acknowledge funding from the National Natural Science Foundation of China (Project No. 51664034 and 51904133), the Science Foundation of the Yunnan Provincial Education Department (No. 2016CYH08), the Science Foundation of the Yunnan Provincial Science and Technology Department (No. 2017HC033), and the Basic Research Project of Yunnan Science and Technology Department (No. KKS0202151012). Additional support was provided through the European Research Council under the ERC Advanced Grant INTELHYB (grant ERC-2013-ADG-340025) and the German Science Foundation (DFG) through the grant SO 1518/1-1. P. Kutle?a, G. Moser, H. Felber, and S. Modritsch at the Erich Schmid Institute of Materials Sciences, Austrian Academy of Sciences, are gratefully acknowledged for their help with TEM and metallographic sample preparation.

Funding Information:
The authors acknowledge funding from the National Science Foundation of China (Project No. 51664034 and 51904133), the Science Foundation of the Yunnan Provincial Education Department (No. 2016CYH08), and the Science Foundation of the Yunnan Provincial Science and Technology Department (No. 2017HC033). Additional support was provided through the European Research Council under the ERC Advanced Grant INTELHYB (grant ERC‐2013‐ADG‐340025) and the German Science Foundation (DFG) through the grant SO 1518/1‐1. P. Kutleša, G. Moser, H. Felber, and S. Modritsch at the Erich Schmid Institute of Materials Sciences, Austrian Academy of Sciences, are gratefully acknowledged for their help with TEM and metallographic sample preparation.

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© 2021 Wiley-VCH GmbH

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