Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures

P. D. Hao; P. Chen; L. Deng; F. X. Li; J. H. Yi; Daniel Şopu; Jürgen Eckert; J. M. Tao; Y. C. Liu; R. Bao

doi:10.1016/j.jmrt.2020.01.086

Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures

P. D. Hao
, P. Chen
, L. Deng
, F. X. Li
, J. H. Yi
, Daniel Şopu
, Jürgen Eckert
, J. M. Tao
, Y. C. Liu
, R. Bao

Lehrstuhl für Materialphysik (430)

Kunming University of Science and Technology
Erich-Schmid-Institut für Materialwissenschaft der Österreichischen Akademie der Wissenschaften
Technische Universität Darmstadt

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Begutachtung

5 Zitate (Scopus)

Abstract

Stress induced phase transformation from hexagonal close-packed titanium (HCP-Ti) to face-centered cubic titanium (FCC-Ti) is believed to be a reason for the pronounced work hardening of carbon nanotube-reinforced titanium (CNT/Ti) composites prepared by high-pressure torsion (HPT). Here, the correlation between the phase transformation from the HCP-Ti to the FCC-Ti structure in Ti and the improved mechanical properties of CNT/Ti composite is revealed by investigating the structural transformation mechanism, the stability, electronic properties, anisotropic elasticity and thermodynamics of the FCC-Ti and HCP-Ti crystals under pressure of 0-15GPa by means of first-principles calculations and comparing with the experimental findings. The results show that the formation enthalpies δHTi, the bulk modulus B, the shear modulus G and the Young's modulus E of the FCC-Ti and HCP-Ti structures gradually increase with increasing pressure, and the hybridization between the electronic orbitals of the atoms becomes stronger. The Young's modulus of the cubic FCC-Ti structure shows strong anisotropy along the [0 1 0] and [1 10] directions, while the HCP-Ti structure exhibits an obvious anisotropy of E in the (1 0 0) crystal plane. The thermodynamic stability of the HCP-Ti and FCC-Ti structures decreases under high pressure. The different relative stability of the two structures results in a high propensity of structural transformation from the HCP-Ti to the FCC-Ti structure. A large number of FCC-Ti structures are prepared, which can effectively improve the mechanical properties of CNT/Ti composites. Our results may help to better understand the phase transition from HCP-Ti to FCC-Ti under high pressure, and may reveal the structure-property relationship of CNT/Ti composites.

Originalsprache	Englisch
Seiten (von - bis)	3488-3501
Seitenumfang	14
Fachzeitschrift	Journal of Materials Research and Technology
Jahrgang	9.2020
Ausgabenummer	3
DOIs	https://doi.org/10.1016/j.jmrt.2020.01.086
Publikationsstatus	Elektronische Veröffentlichung vor Drucklegung. - 22 Feb. 2020

Bibliographische Notiz

Funding Information:
The authors gratefully acknowledge the support from the National Science Foundation of China (Project No. 51664034 and 51904133 ), the Science Foundation of 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 the TEM and metallographic samples preparation.

Publisher Copyright:
© 2020 Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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10.1016/j.jmrt.2020.01.086

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Link to publication in Scopus

Dieses zitieren

Hao, P. D., Chen, P., Deng, L., Li, F. X., Yi, J. H., Şopu, D., Eckert, J., Tao, J. M., Liu, Y. C., & Bao, R. (2020). Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures. Journal of Materials Research and Technology, 9.2020(3), 3488-3501. Vorzeitige Online-Publikation. https://doi.org/10.1016/j.jmrt.2020.01.086

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abstract = "Stress induced phase transformation from hexagonal close-packed titanium (HCP-Ti) to face-centered cubic titanium (FCC-Ti) is believed to be a reason for the pronounced work hardening of carbon nanotube-reinforced titanium (CNT/Ti) composites prepared by high-pressure torsion (HPT). Here, the correlation between the phase transformation from the HCP-Ti to the FCC-Ti structure in Ti and the improved mechanical properties of CNT/Ti composite is revealed by investigating the structural transformation mechanism, the stability, electronic properties, anisotropic elasticity and thermodynamics of the FCC-Ti and HCP-Ti crystals under pressure of 0-15GPa by means of first-principles calculations and comparing with the experimental findings. The results show that the formation enthalpies δHTi, the bulk modulus B, the shear modulus G and the Young's modulus E of the FCC-Ti and HCP-Ti structures gradually increase with increasing pressure, and the hybridization between the electronic orbitals of the atoms becomes stronger. The Young's modulus of the cubic FCC-Ti structure shows strong anisotropy along the [0 1 0] and [1 10] directions, while the HCP-Ti structure exhibits an obvious anisotropy of E in the (1 0 0) crystal plane. The thermodynamic stability of the HCP-Ti and FCC-Ti structures decreases under high pressure. The different relative stability of the two structures results in a high propensity of structural transformation from the HCP-Ti to the FCC-Ti structure. A large number of FCC-Ti structures are prepared, which can effectively improve the mechanical properties of CNT/Ti composites. Our results may help to better understand the phase transition from HCP-Ti to FCC-Ti under high pressure, and may reveal the structure-property relationship of CNT/Ti composites.",

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T1 - Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures

AU - Hao, P. D.

AU - Chen, P.

AU - Deng, L.

AU - Li, F. X.

AU - Yi, J. H.

AU - Şopu, Daniel

AU - Eckert, Jürgen

AU - Tao, J. M.

AU - Liu, Y. C.

AU - Bao, R.

PY - 2020/2/22

Y1 - 2020/2/22

N2 - Stress induced phase transformation from hexagonal close-packed titanium (HCP-Ti) to face-centered cubic titanium (FCC-Ti) is believed to be a reason for the pronounced work hardening of carbon nanotube-reinforced titanium (CNT/Ti) composites prepared by high-pressure torsion (HPT). Here, the correlation between the phase transformation from the HCP-Ti to the FCC-Ti structure in Ti and the improved mechanical properties of CNT/Ti composite is revealed by investigating the structural transformation mechanism, the stability, electronic properties, anisotropic elasticity and thermodynamics of the FCC-Ti and HCP-Ti crystals under pressure of 0-15GPa by means of first-principles calculations and comparing with the experimental findings. The results show that the formation enthalpies δHTi, the bulk modulus B, the shear modulus G and the Young's modulus E of the FCC-Ti and HCP-Ti structures gradually increase with increasing pressure, and the hybridization between the electronic orbitals of the atoms becomes stronger. The Young's modulus of the cubic FCC-Ti structure shows strong anisotropy along the [0 1 0] and [1 10] directions, while the HCP-Ti structure exhibits an obvious anisotropy of E in the (1 0 0) crystal plane. The thermodynamic stability of the HCP-Ti and FCC-Ti structures decreases under high pressure. The different relative stability of the two structures results in a high propensity of structural transformation from the HCP-Ti to the FCC-Ti structure. A large number of FCC-Ti structures are prepared, which can effectively improve the mechanical properties of CNT/Ti composites. Our results may help to better understand the phase transition from HCP-Ti to FCC-Ti under high pressure, and may reveal the structure-property relationship of CNT/Ti composites.

AB - Stress induced phase transformation from hexagonal close-packed titanium (HCP-Ti) to face-centered cubic titanium (FCC-Ti) is believed to be a reason for the pronounced work hardening of carbon nanotube-reinforced titanium (CNT/Ti) composites prepared by high-pressure torsion (HPT). Here, the correlation between the phase transformation from the HCP-Ti to the FCC-Ti structure in Ti and the improved mechanical properties of CNT/Ti composite is revealed by investigating the structural transformation mechanism, the stability, electronic properties, anisotropic elasticity and thermodynamics of the FCC-Ti and HCP-Ti crystals under pressure of 0-15GPa by means of first-principles calculations and comparing with the experimental findings. The results show that the formation enthalpies δHTi, the bulk modulus B, the shear modulus G and the Young's modulus E of the FCC-Ti and HCP-Ti structures gradually increase with increasing pressure, and the hybridization between the electronic orbitals of the atoms becomes stronger. The Young's modulus of the cubic FCC-Ti structure shows strong anisotropy along the [0 1 0] and [1 10] directions, while the HCP-Ti structure exhibits an obvious anisotropy of E in the (1 0 0) crystal plane. The thermodynamic stability of the HCP-Ti and FCC-Ti structures decreases under high pressure. The different relative stability of the two structures results in a high propensity of structural transformation from the HCP-Ti to the FCC-Ti structure. A large number of FCC-Ti structures are prepared, which can effectively improve the mechanical properties of CNT/Ti composites. Our results may help to better understand the phase transition from HCP-Ti to FCC-Ti under high pressure, and may reveal the structure-property relationship of CNT/Ti composites.

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