首页> 外文会议>2001 TMS Annual Meeting on Structural Biomaterials for the 21st Century, Feb 11-12, 2001, New Orleans, LA >APPLICATION OF FIRST PRINCIPLES METHOD TO THE DESIGN OF NEW TYPE BIO-TITANIUM ALLOYS
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APPLICATION OF FIRST PRINCIPLES METHOD TO THE DESIGN OF NEW TYPE BIO-TITANIUM ALLOYS

机译:第一性原理方法在新型生物钛合金设计中的应用

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Titanium alloys are favorable implant materials for orthopedic applications, due to their desirable mechanical properties and biochemical compatibility. However, current bio-titanium alloys still possess too high an elastic modulus compared with that of human bone, which can lead to premature failure of the implant. Here a theoretical methodology for the design and development of low modulus titanium alloys and/or structures is provided by means of electronic structural calculations using the discrete variational cluster method. The binding energies between titanium and various alloying atoms within the cluster were calculated, from which strength and modulus were then estimated. The results of the calculation suggested that Zr, Nb, Mo, Hf and Ta were suitable alloying elements for β-type titanium alloys, capable of enhancing the strength and reducing the modulus of the materials.
机译:钛合金由于具有理想的机械性能和生化相容性,因此是用于骨科应用的理想植入材料。但是,当前的生物钛合金与人骨相比仍然具有过高的弹性模量,这可能导致植入物过早失效。在此,通过使用离散变分簇方法的电子结构计算,提供了一种用于设计和开发低模量钛合金和/或结构的理论方法。计算了钛与簇中各种合金原子之间的结合能,然后据此估计了强度和模量。计算结果表明,Zr,Nb,Mo,Hf和Ta是β型钛合金的合适合金元素,能够增强材料的强度并降低其模量。

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