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

Publikationen: Beitrag in FachzeitschriftArtikelForschung(peer-reviewed)

Standard

First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion. / Rong, Zichao; Hao, Peidong; Tang, Min; Chen, Peng; Li, Fengxian; Yi, Jianhong; Şopu, Daniel; Eckert, Jürgen; Liu, Yichun.

in: Physica Status Solidi (B) Basic Research, Jahrgang 258.2021, Nr. 7, 2100093, 07.2021.

Publikationen: Beitrag in FachzeitschriftArtikelForschung(peer-reviewed)

Author

Rong, Zichao ; Hao, Peidong ; Tang, Min ; Chen, Peng ; Li, Fengxian ; Yi, Jianhong ; Şopu, Daniel ; Eckert, Jürgen ; Liu, Yichun. / First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion. in: Physica Status Solidi (B) Basic Research. 2021 ; Jahrgang 258.2021, Nr. 7.

Bibtex - Download

@article{1df7eba6123a4d8dba00a15e74cf89c1,
title = "First-Principles Study of the Intrinsic Properties of the fcc/hcp-Ti Boundary in Carbon Nanotube/Ti Composites Prepared by High-Pressure Torsion",
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.",
keywords = "carbon nanotube/Ti composites, high-pressure torsion, interface bonding strength, mechanical properties",
author = "Zichao Rong and Peidong Hao and Min Tang and Peng Chen and Fengxian Li and Jianhong Yi and Daniel {\c S}opu and J{\"u}rgen Eckert and Yichun Liu",
note = "Publisher Copyright: {\textcopyright} 2021 Wiley-VCH GmbH",
year = "2021",
month = jul,
doi = "10.1002/pssb.202100093",
language = "English",
volume = "258.2021",
journal = "Physica status solidi / B",
issn = "0370-1972",
publisher = "Wiley-VCH ",
number = "7",

}

RIS (suitable for import to EndNote) - Download

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

JF - Physica status solidi / B

SN - 0370-1972

IS - 7

M1 - 2100093

ER -