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

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Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures. / Hao, P. D.; Chen, P.; Deng, L. et al.
In: Journal of Materials Research and Technology, Vol. 9.2020, No. 3, 22.02.2020, p. 3488-3501.

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Hao PD, Chen P, Deng L, Li FX, Yi JH, Şopu D et al. Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures. Journal of Materials Research and Technology. 2020 Feb 22;9.2020(3):3488-3501. Epub 2020 Feb 22. doi: 10.1016/j.jmrt.2020.01.086

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@article{5de7d438d0c04eb5abf9f05a8784a32f,
title = "Anisotropic elastic and thermodynamic properties of the HCP-Titanium and the FCC-Titanium structure under different pressures",
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.",
keywords = "Anisotropy, Mechanical properties, Nanocrystalline structure, Thermodynamic properties",
author = "Hao, {P. D.} and P. Chen and L. Deng and Li, {F. X.} and Yi, {J. H.} and Daniel {\c S}opu and J{\"u}rgen Eckert and Tao, {J. M.} and Liu, {Y. C.} and R. Bao",
note = "Publisher Copyright: {\textcopyright} 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/).",
year = "2020",
month = feb,
day = "22",
doi = "10.1016/j.jmrt.2020.01.086",
language = "English",
volume = "9.2020",
pages = "3488--3501",
journal = "Journal of Materials Research and Technology",
issn = "2238-7854",
publisher = "Elsevier",
number = "3",

}

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TY - JOUR

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.

N1 - 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/).

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.

KW - Anisotropy

KW - Mechanical properties

KW - Nanocrystalline structure

KW - Thermodynamic properties

UR - http://www.scopus.com/inward/record.url?scp=85083467709&partnerID=8YFLogxK

U2 - 10.1016/j.jmrt.2020.01.086

DO - 10.1016/j.jmrt.2020.01.086

M3 - Article

AN - SCOPUS:85083467709

VL - 9.2020

SP - 3488

EP - 3501

JO - Journal of Materials Research and Technology

JF - Journal of Materials Research and Technology

SN - 2238-7854

IS - 3

ER -