First principles study of phase stability and elastic properties of Ti94Mo6-xZrx (where x: 2 ≤ x ≥ 5) for biomaterials

VC Mnisi, Methias Sithole, R. Modiba
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Abstract

Elastic modulus is a very important physical aspect for biomaterials which is impartial to various replacements as artificially hip joints, bone plate, and gum implants since it measures the material’s resistance to be deformed elastically. This is because “stress shielding effect” will result in the re absorption of natural bone and the implant loosening if a great difference of elastic modulus exists between the biomaterial implant and human bone. In this study first principle calculations have been performed to study the β-phase of Ti-Mo-Zr system to improve its elastic moduli. The phase stability of Ti94Mo6-xZrx (where x: 2 - 5) alloys was investigated with respect to their equilibrium lattice parameters, elastic constants and the density of states. The results suggest that the Youngs moduli can be significantly enhanced with the addition of Zirconium (Zr) and decreasing Molybdenum (Mo) concentration while keeping Titanium (Ti) constant, which indicates phase stability. The Youngs modulus of structures Ti94Mo6-xZrx was found to be between -2GPa and 24GPa. The electronic density of states curves also showed phase stability for structures Ti94Mo4Zr2 since it was observed that the Fermi level is located close to the valley of the pseudogap. The results obtained are in agreement with the available experimental data and showed a similar trend. The study has shown that Zr has improved the elastic properties and the phase stability of Titanium alloy.
Ti94Mo6-xZrx(其中x: 2≤x≥5)生物材料相稳定性和弹性的第一性原理研究
弹性模量是生物材料的一个非常重要的物理方面,它测量了材料的弹性变形能力,适用于人工髋关节、骨板、牙龈植入物等各种替代材料。这是因为当生物材料种植体与人骨的弹性模量存在较大差异时,“应力屏蔽效应”会导致天然骨的再吸收和种植体松动。本研究采用第一性原理计算来研究Ti-Mo-Zr体系的β相,以提高其弹性模量。研究了Ti94Mo6-xZrx(其中x: 2 - 5)合金的平衡晶格参数、弹性常数和态密度的相稳定性。结果表明,在保持钛(Ti)不变的情况下,添加锆(Zr)和降低钼(Mo)浓度可以显著增强杨氏模量,表明相稳定。结构Ti94Mo6-xZrx的杨氏模量在-2GPa ~ 24GPa之间。Ti94Mo4Zr2结构的电子态密度曲线也显示出相稳定性,因为观察到费米能级位于赝隙谷附近。所得结果与已有的实验数据一致,并显示出相似的趋势。研究表明,Zr提高了钛合金的弹性性能和相稳定性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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