Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications

San, Saro; Adhikari, Puja; Sakidja, Ridwan; Brechtl, Jamieson; Liaw, Peter K.; Ching, Wai-Yim

doi:10.1039/d3ra07313k

Porosity modeling in a TiNbTaZrMo high-entropy alloy for biomedical applications

Journal Article · Thu Dec 14 00:00:00 EST 2023 · RSC Advances

DOI:https://doi.org/10.1039/d3ra07313k· OSTI ID:2281103

San, Saro ^[1]; Adhikari, Puja ^[1]; Sakidja, Ridwan ^[2]; Brechtl, Jamieson ^[3]; Liaw, Peter K. ^[4]; ^[1]

Univ. of Missouri, Columbia, MO (United States)
Missouri State University, Springfield, MO (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

High-entropy alloys (HEAs) have attracted great attention for many biomedical applications. However, the nature of interatomic interactions in this class of complex multicomponent alloys is not fully understood. We report, for the first time, the results of theoretical modeling for porosity in a large biocompatible HEA TiNbTaZrMo using an atomistic supercell of 1024 atoms that provides new insights and understanding. Our results demonstrated the deficiency of using the valence electron count, quantification of large lattice distortion, validation of mechanical properties with available experimental data to reduce Young's modulus. We utilized the novel concepts of the total bond order density (TBOD) and partial bond order density (PBOD) via ab initio quantum mechanical calculations as an effective theoretical means to chart a road map for the rational design of complex multicomponent HEAs for biomedical applications.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Office (ARO); USDOE

Grant/Contract Number:: AC03-76SF00098; AC05-00OR22725

OSTI ID:: 2281103

Journal Information:: RSC Advances, Journal Name: RSC Advances Journal Issue: 51 Vol. 13; ISSN 2046-2069

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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