本文選題：β鈦合金　切入點(diǎn)：第一性原理　出處：《湘潭大學(xué)》2017年碩士論文　論文類(lèi)型：學(xué)位論文

【摘要】：β型生物鈦合金具有低密度,低的彈性模量及良好的耐腐性和生物相容性,作為生物移植材料具有廣闊的應(yīng)用前景。在鈦合金中添加富d軌道電子的過(guò)渡金屬Nb、Mo、Ta、Zr等元素調(diào)控鈦合金的價(jià)電子濃度,從而影響β相的穩(wěn)定性和彈性模量。因此,合金化方法是改善鈦合金的顯微組織和力學(xué)性能的有效途徑。在這些β型鈦合金中,Ti原子與其他過(guò)渡金屬元素的d軌道電子的自旋耦合作用,有可能使合金產(chǎn)生磁性,而磁性會(huì)引起骨細(xì)胞定向排列,達(dá)到促進(jìn)新骨的形成的效果,并且可以利用磁性提高植入物的壽命。因此本文采用第一性原理的方法對(duì)TiNb合金的磁性進(jìn)行研究,其主要研究成果如下:(1)運(yùn)用基于密度泛函理論的第一原理方法,系統(tǒng)性地研究了Nb原子含量對(duì)α、α"、β三個(gè)相的Ti-Nb合金磁性的影響,發(fā)現(xiàn)β-Ti_(0.75)Nb_(0.25)存在較大的磁性,其磁矩大小為6.113μΒ,而其他Nb含量的各相均不存在磁性。分析了β-Ti_(0.75)Nb_(0.25)合金的磁性來(lái)源,發(fā)現(xiàn)其磁性是由Ti原子的t2g態(tài)電子自旋極化產(chǎn)生。對(duì)具有不同相結(jié)構(gòu)的TiNb合金的磁性進(jìn)行試驗(yàn)測(cè)試,其結(jié)果與計(jì)算結(jié)果基本保持一致。(2)運(yùn)用基于密度泛函理論的第一原理方法,研究了Nb含量對(duì)β-TiNb磁性的影響,并分析了該合金的磁性的起源。結(jié)果表明,在TiNb合金中β相的磁性隨Nb含量增大先增大后減小,當(dāng)Nb含量為0.25時(shí)磁矩達(dá)到最大值(6.113μΒ)。并且發(fā)現(xiàn)磁性起源于Ti原子與Nb原子間d軌道的耦合作用。在此基礎(chǔ)上,研究了Nb,Mo,Ta,Zr摻雜原子對(duì)β-Ti0.75X0.25(X=Nb,Mo,Ta,Zr)二元合金磁性的影響及其機(jī)理,結(jié)果表明,β-Ti0.75X0.25二元合金的磁性強(qiáng)弱與摻雜原子X(jué)原子半徑有關(guān),摻雜原子X(jué)的半徑減小,β-Ti0.75X0.25的磁性增大。(3)運(yùn)用基于密度泛函理論的第一原理方法,研究了Mo,Sn,Ta,Zr元素?fù)诫s對(duì)β-Ti_(0.75)Nb_(0.25)合金磁性的影響。結(jié)果表明,摻雜后四種合金均存在磁矩,但其磁矩均小于β-Ti_(0.75)Nb_(0.25)二元合金,原因在于Mo,Sn,Ta,Zr與Nb原子間產(chǎn)生耦合,使得Ti原子與Nb原子間耦合的電子數(shù)減少,其磁性同樣來(lái)源于Ti原子與Nb原子之間的d軌道的耦合作用.(4)運(yùn)用基于密度泛函理論的第一原理方法,系統(tǒng)性地研究了Fe摻雜對(duì)Ti_(0.75)Nb_(0.25)二元合金的磁性影響。結(jié)果表明,Ti0.74Nb0.25Fe0.01合金的α相的沒(méi)有磁性,而α"相和β相具有磁性,在Ti0.74Nb0.25Fe0.01合金的磁性主要由以Fe原子為中心分布的Ti原子產(chǎn)生,Nb原子不產(chǎn)生磁性。而在Ti0.6875Nb0.25Fe0.0625合金的三中相結(jié)構(gòu)均不存在磁性,試驗(yàn)結(jié)果與計(jì)算結(jié)果基本相符。
[Abstract]:尾-type bio-titanium alloy has low density, low elastic modulus, good corrosion resistance and biocompatibility. As a biological transplant material, it has a broad application prospect. Elements such as NbBX, Mo, Ta-Zr, which are rich in d orbital electrons, are added to titanium alloy to regulate the valence electron concentration of titanium alloy, thus affecting the stability and elastic modulus of 尾 -phase. Alloying is an effective way to improve the microstructure and mechanical properties of titanium alloys. The spin coupling of Ti atoms with the d orbital electrons of other transition metal elements in these 尾 titanium alloys may make the alloys magnetic. Magnetic properties can lead to the directional arrangement of bone cells to promote the formation of new bone, and can be used to improve the lifetime of implants. Therefore, the magnetic properties of TiNb alloys are studied by first-principle method in this paper. The main results are as follows: (1) by using the first principle method based on density functional theory, the effect of NB atom content on the magnetic properties of Ti-Nb alloys with 偽, 偽 "and 尾 phases is systematically studied. The magnetic moment of the alloy is 6.113 渭 尾, but the other phases with NB content are not magnetic. The magnetic source of 尾 -Titip 0.75 NbSZ 0.25) alloy is analyzed. It is found that the magnetic properties are produced by the spin polarization of Ti atoms in the t2g state. The magnetic properties of TiNb alloys with different phase structures are tested. The results are in good agreement with the calculated results.) the first principle method based on density functional theory is used. The effect of NB content on the magnetic properties of 尾 -TiNb alloy was studied. The magnetic origin of 尾 -TiNb alloy was analyzed. The results show that the magnetic properties of 尾 phase in TiNb alloy increase first and then decrease with the increase of NB content. When the NB content is 0.25, the magnetic moment reaches a maximum value of 6.113 渭 尾 ~ (-1). It is found that the magnetism originates from the coupling of the d orbitals between Ti atoms and NB atoms. On this basis, the effect and mechanism of NB Mota-Zr doped atoms on the magnetic properties of 尾 -Ti0.75X0.25X ~ (0.25) X ~ ((2)) NbLi _ (Mo) Mo _ (Mo) Ta _ (Zr) binary alloy have been studied. The results show that the magnetic strength of 尾 -Ti0.75X0.25 binary alloy is related to the radius of doped atom X, the radius of doped atom X decreases, and the magnetic property of 尾 -Ti0.75X0.25 increases.) the first principle method based on density functional theory is used. The magnetic properties of 尾 -TiS _ (0.75) NbSZ _ (0.25) alloy were studied. The results showed that the magnetic moment of the four alloys was smaller than that of 尾 -Ti-0.75 ~ (0.75) NbStue 0.25) binary alloy, which was due to the coupling between Mo-Ti _ (TaZr) and NB atoms, and the effect of doping on the magnetic properties of 尾 -TiS _ (0.75) / T _ T _ (0.25)) alloy was investigated. The number of electrons coupled between Ti atom and NB atom is reduced, and its magnetism is also derived from the coupling action of d orbital between Ti atom and NB atom.) the first principle method based on density functional theory is used. The effect of Fe doping on the magnetic properties of TiSZ 0.75 Nbs0.25) binary alloy has been systematically studied. The results show that the 偽 phase of Ti0.74Nb0.25Fe0.01 alloy is not magnetic, but the 偽 "phase and 尾 phase are magnetic. The magnetic properties of Ti0.74Nb0.25Fe0.01 alloys are mainly produced by Ti atoms with Fe atoms as the center, but there is no magnetic properties in the three phases of Ti0.6875Nb0.25Fe0.0625 alloys. The experimental results are in good agreement with the calculated results.
【學(xué)位授予單位】：湘潭大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類(lèi)號(hào)】：TG146.23

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