First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion
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In: Physica Status Solidi (B) Basic Research, Vol. 258.2021, No. 7, 2100093, 07.2021.
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TY - JOUR
T1 - First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion
AU - Rong, Zichao
AU - Hao, Peidong
AU - Tang, Min
AU - Chen, Peng
AU - Li, Fengxian
AU - Yi, Jianhong
AU - Şopu, Daniel
AU - Eckert, Jürgen
AU - Liu, Yichun
N1 - Publisher Copyright: © 2021 Wiley-VCH GmbH
PY - 2021/7
Y1 - 2021/7
N2 - 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.
AB - 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.
KW - carbon nanotube/Ti composites
KW - high-pressure torsion
KW - interface bonding strength
KW - mechanical properties
UR - http://www.scopus.com/inward/record.url?scp=85105822496&partnerID=8YFLogxK
U2 - 10.1002/pssb.202100093
DO - 10.1002/pssb.202100093
M3 - Article
AN - SCOPUS:85105822496
VL - 258.2021
JO - Physica Status Solidi (B) Basic Research
JF - Physica Status Solidi (B) Basic Research
SN - 0370-1972
IS - 7
M1 - 2100093
ER -
