Computational exploration of biomedical HfNbTaTiZr and Hf0.5Nb0.5Ta0.5Ti1.5Zr refractory high-entropy alloys

Bhandari, Uttam; Ghadimi, Hamed; Zhang, Congyan; Gao, Feng; Yang, Shizhong; Guo, Shengmin

doi:10.1088/2053-1591/ac1d65

Computational exploration of biomedical HfNbTaTiZr and Hf_0.5Nb_0.5Ta_0.5Ti_1.5Zr refractory high-entropy alloys

Journal Article · Thu Sep 30 00:00:00 EDT 2021 · Materials Research Express (Online)

DOI:https://doi.org/10.1088/2053-1591/ac1d65· OSTI ID:1865397

Bhandari, Uttam ^[1]; Ghadimi, Hamed ^[2]; Zhang, Congyan ^[3]; ^[3]; Yang, Shizhong ^[3]; ^[2]

Louisiana State Univ., Baton Rouge, LA (United States); Southern University and A & M College
Louisiana State Univ., Baton Rouge, LA (United States)
Southern Univ. and A&M College, Baton Rouge, LA (United States)

Refractory high entropy alloys (RHEAs) have been proven to be a potential candidate in the biomedical field due to their balanced mechanical properties and biocompatible composition. Recent experimental findings show that RHEAs like HfNbTaTiZr and Hf_0.5Nb_0.5Ta_0.5Ti_1.5Zr have good mechanical properties such as high polarization and wear resistance than others which establish them as potential materials for biomedical application. In this work, we performed first-principles density functional theory calculations on the mechanical and thermal properties of HfNbTaTiZr and Hf_0.5Nb_0.5Ta_0.5Ti_1.5Zr. The predicted lattice constant, density, Young's modulus, and Vickers hardness are consistent with the available experimental report, which verifies the accuracy of the applied model. The thermal coefficient of linear expansion of both RHEAs has been investigated by utilizing the Debye theory. The present methods could be applied to study other future RHEAs on exploration of their physical properties.

View Accepted Manuscript (DOE)

Research Organization:: Southern Univ. and A&M College, Baton Rouge, LA (United States)

Sponsoring Organization:: USDOE; National Science Foundation (NSF); Louisiana Material Design Alliance (LAMDA); USDOD

Grant/Contract Number:: NA0003979

OSTI ID:: 1865397

Alternate ID(s):: OSTI ID: 1850440
OSTI ID: 23141297

Journal Information:: Materials Research Express (Online), Journal Name: Materials Research Express (Online) Journal Issue: 9 Vol. 8; ISSN 2053-1591

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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