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Microstructural influences on the damage evolution and kinetics of high temperature hydrogen attack in a C-0.5 Mo welded joint 组织对C-0.5 Mo焊接接头高温氢腐蚀损伤演化及动力学的影响
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.40
CC Pretorius, R. Mostert, T. Mukarati, VM Mathoho
In the refining industry, steels can be susceptible to a damage mechanism known as high temperature hydrogen attack (HTHA). The detection of damage in such structures through non destructive testing (NDT) requires insight into the damage development in various parts of welded joints. Once damage is detected, the tracking of the damage progression and estimation of remaining life is problematic. The performance of C-0.5 Mo steels in such environments is also variable, and the current tendency is to regard the HTHA resistance of C-0.5 Mo as similar to that of carbon steels. The current investigation explores the possibility of using high-temperature capsule strain-gauges for the in-situ evaluation of swelling – which generally accompanies HTHA in susceptible steels – and, thereby, evaluate the development and kinetics of HTHA damage for a C-0.5 Mo steel welded joint. Specimens were prepared representing the base metal (BM), the HAZ region, both fine-grained and coarse-grained, and the weld-metal (WM). The specimens were exposed to hydrogen at 200 bar at a temperature of 500 °C in an autoclave, with certain specimens fitted with high-temperature strain gauges; i.e. instrumented test labelled as IWM, IHAZ and IBM. Metallographic evaluation of the specimens – regarding the three locations mentioned – were performed; with exposure times reflecting both incipient and advanced damage. In the case of the base metal and the fine grained HAZ, and after pronounced damage, macrocracks were observed. The orientation and location of these cracks were aligned with the rolling direction, and the cracks were evident in the through-thickness plane of the plate. It was found that the reason for this observation was due to preferential damage accumulation within banded regions, where high concentrations of carbides were observed. A sigmoidal equation was developed that described the swelling kinetics of the HAZ. The expression of swelling-induced strain rate (SISR) versus time showed a low initial SISR until incipient damage is formed, followed by accelerated attack. The peak SISR was observed midway through the damage evolution, where after the SISRs decreased as the presense of carbides – that feed the methane reaction – diminishes. It is proposed that the attachment of the encapsulated strain gauges to structures or components where HTHA damage is suspected, will assist in the tracking of damage and the estimation of remaining life; if used in conjunction with the developed sigmoidal equation.
在炼制工业中,钢容易受到称为高温氢侵蚀(HTHA)的损坏机制的影响。通过无损检测(NDT)来检测此类结构的损伤需要深入了解焊接接头各部分的损伤发展情况。一旦检测到损伤,对损伤进程的跟踪和剩余寿命的估计是有问题的。C-0.5 Mo钢在这种环境下的性能也是多变的,目前的趋势是认为C-0.5 Mo的抗高温高温性能与碳钢相似。目前的研究探索了使用高温胶囊应变片对膨胀进行现场评估的可能性——膨胀通常伴随着易感钢的高温高温变形——从而评估C-0.5 Mo钢焊接接头高温高温变形损伤的发展和动力学。制备了代表母材(BM)、热影响区(HAZ)细晶和粗晶以及焊接金属(WM)的试样。样品在500°C的高压灭菌器中暴露于200 bar的氢气中,某些样品配有高温应变片;即标记为IWM、IHAZ和IBM的仪器测试。对上述三个地点的标本进行了金相评价;暴露时间反映了早期和晚期的损伤。对于母材和细晶热影响区,在明显损伤后,观察到宏观裂纹。这些裂纹的方向和位置与轧制方向一致,裂纹在板材的透厚平面上较为明显。结果发现,造成这种现象的原因是由于带状区域内的优先损伤积累,在带状区域中观察到高浓度的碳化物。建立了描述热影响区膨胀动力学的s型方程。膨胀诱导应变率(SISR)随时间的变化表明,在早期损伤形成之前,初始SISR较低,随后加速攻击。峰值SISR是在损伤演化的中途观察到的,之后SISR随着碳化物(甲烷反应的原料)的减少而下降。建议将封装应变片附着在疑似HTHA损坏的结构或部件上,将有助于跟踪损坏和估计剩余寿命;如果与发展的s型方程结合使用。
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引用次数: 0
Corrosion performance of Ti-Cu alloys targeted for biomedical applications 生物医学应用Ti-Cu合金的腐蚀性能
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.45
Nde Masia, M. Smit, IA Mwamba, L. Fowler, L. Chown, S. Norgren, C. Öhman-Mägi, N. Hashe, L. Cornish
The Thermo-Calc™ program and TTTI3 database were used to predict the phases in Ti-Cu with 5, 25, and 40 wt% Cu. Based on the predicted results, experimental work was conducted and the Ti-Cu alloys were produced in a button arc furnace, and characterised in the as-cast and the annealed condition (900°C) followed by water quenching. Microstructures and compositions were determined using an electron probe micro-analyser, and the phases were identified by X-ray diffraction. The corrosion performance was measured by potentiodynamic polarisation in a phosphate buffered saline solution at 37 °C at 7.4 pH while purging with nitrogen gas. The Ti-5Cu and Ti-25Cu alloys comprised (αTi) and Ti2Cu phases, the Ti-40Cu alloy comprised Ti2Cu and TiCu. Although the addition of copper decreased the corrosion performance by down to 75%, the corrosion rates were still within the acceptable range (0.02-0.13 mm/y) for biocompatibility of metallic implants. Annealing at 900 °C did not improve the corrosion performance.
使用thermal - calc™程序和TTTI3数据库预测含5.25%和40% Cu的Ti-Cu中的相。根据预测结果,进行了实验工作,并在电弧炉中制备了Ti-Cu合金,并在铸态和900℃退火后进行了表征。用电子探针微量分析仪测定了样品的显微结构和成分,用x射线衍射鉴定了样品的物相。在37℃、7.4 pH的磷酸盐缓冲盐水溶液中,用氮气吹扫,通过动电位极化测量腐蚀性能。Ti-5Cu和Ti-25Cu合金由(αTi)和Ti2Cu相组成,Ti-40Cu合金由Ti2Cu和TiCu相组成。虽然铜的加入降低了75%的腐蚀性能,但腐蚀速率仍然在金属植入物的生物相容性可接受范围内(0.02-0.13 mm/y)。在900℃下退火没有改善腐蚀性能。
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引用次数: 0
Computational modelling studies for high temperature monazite systems 高温独居石体系的计算模型研究
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.11
L. Motsomone, RG Diale, P. Ngoepe, R. Koen, H. Chauke
Monazite is widely considered as a potential source of fissile feedstock for nuclear power generation, as it generally contains significant quantity of thorium (Th), uranium (U) and rare earth elements (REEs) within the mineral ore structure. Currently, a new process of high-temperature cracking of monazite is under development to improve the liberation of these cations from the robust monazite lattice. The current process for extraction of the REEs from the mineral involves complicated processes which makes use of harsh chemicals. These process therefore has significant scope for optimisation. With this in mind, the stability of monazite systems, t-CeSiO4 and m-LaSiO4 was investigated using first-principle calculation employing density functional theory (DFT) to gain a better understanding of the inherent molecular structures and the influence of temperature on conformation. The calculated lattice parameters for the model of t-CeSiO4 were found to be in good agreement with the experimental values (within 3%) and deemed a sufficient m-LaSiO4 of the system to be exposed to simulated reaction conditions. The elastic properties suggested that t-CeSiO4 is the more stable structure compared to m-LaSiO4 structure at 0 K. Semi-empirical embedded atom method interatomic potentials incorporated in the LAMMPS code were also employed to investigate the lattice expansion of t-CeSiO4 at high temperatures. It was found that calculated a and b lattice parameters expand with a linear ratio to a temperature of 2200 K whereas the c parameter was found to contract in the same temperature range. The findings provided an in depth understanding of the monazite molecular structure change at higher temperatures that may be helpful in plasma cracking optimisation experimental methodologies.
独居石被广泛认为是核能发电可裂变原料的潜在来源,因为它通常在矿物矿石结构中含有大量的钍(Th)、铀(U)和稀土元素(ree)。目前,人们正在开发一种新的高温裂解工艺,以改善这些阳离子从坚固的独居石晶格中解放出来。目前从矿物中提取稀土元素的工艺过程复杂,使用了刺激性的化学物质。因此,这些过程有很大的优化空间。考虑到这一点,利用密度泛函理论(DFT)的第一性原理计算研究了独居石体系、t-CeSiO4和m-LaSiO4的稳定性,以更好地了解其固有的分子结构和温度对构象的影响。计算出的t-CeSiO4模型的晶格参数与实验值吻合良好(在3%以内),并认为系统的m-LaSiO4足够暴露于模拟反应条件下。在0 K时,t-CeSiO4比m-LaSiO4结构更稳定。采用LAMMPS代码中的半经验嵌入原子法原子间势研究了t-CeSiO4在高温下的晶格扩展。计算得到的a和b晶格参数在2200 K时呈线性扩展,而c晶格参数在同一温度范围内呈收缩。这一发现提供了对高温下独居石分子结构变化的深入了解,可能有助于等离子体裂解优化实验方法。
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引用次数: 0
Reconditioning of ti6al4v powder through an inductively coupled plasma for direct metal laser sintering 用电感耦合等离子体对ti6al4v粉末进行直接金属激光烧结预处理
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.21
N. Nkhasi, W. du Preez, H. Bissett
Ti6Al4V is commonly used in the aerospace, medical and automotive industries due to its high strength-to-weight ratio and excellent corrosion resistance properties. Interstitial impurities in Ti6Al4V powder, particularly oxygen, nitrogen, hydrogen and iron, have an impact on mechanical properties. After Ti6Al4V powder has been re-used several times in direct metal laser sintering build processes, it will eventually reach its end of life due to its physical and chemical properties deteriorating out of specification. Such powder can be reconditioned using an inductively coupled plasma system. In this study, the reconditioning of the contaminated powder was done using an inductively coupled plasma system and characterisation of the Ti6Al4V powder was done before and after reconditioning. Conclusions are drawn on the feasibility of utilising an inductively coupled plasma system for reconditioning of contaminated Ti6Al4V powder.
由于其高强度重量比和优异的耐腐蚀性,Ti6Al4V通常用于航空航天,医疗和汽车工业。Ti6Al4V粉末中的间隙杂质,特别是氧、氮、氢和铁,对粉末的力学性能有影响。Ti6Al4V粉末在直接金属激光烧结构建过程中多次重复使用后,由于其物理和化学性能的恶化超出规格,最终将达到其使用寿命。这种粉末可以使用电感耦合等离子体系统进行修复。在本研究中,使用电感耦合等离子体系统对污染粉末进行了修复,并对修复前后的Ti6Al4V粉末进行了表征。结论是利用电感耦合等离子体系统修复污染Ti6Al4V粉末的可行性。
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引用次数: 0
Study of wear performance of wheel and rail steels under dry sliding conditions 干滑动条件下轮轨钢磨损性能研究
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.09
T. Leso, CW Siyayisa, R. Mostert, J. Moema
The demand for efficient railway services has significantly increased in the past years due to an increased demand for the high-speed transportation of goods with high loads. The increase in loads and velocities has resulted in increased problems associated with rolling contact fatigue (RCF), rolling and sliding wear on the wheel and rail materials causing a reduction of service life of wheel/rail systems. Rail operating companies spend significant funds in maintenance and replacing damaged rails and wheels caused by wear. In addition, unscheduled maintenance due to wear and RCF often lead to poor availability of railway networks. For this study, dry sliding wear was investigated on wheel and rail steels using RTEC Multi-Function Tribometer. The results demonstrated that the rig was successful in simulating sliding wear, and that the fractions of the wear components could be varied, and it also provided instrumentation. Information on coefficient of friction against sliding distance and applied force were obtained which were used to compare sliding wear performance of both wheel and rail steels. The wheel was found to perform better than the rail under the same conditions due to its high initial hardness values and smaller interlamellar spacing.
由于对高负荷货物高速运输的需求增加,对高效铁路服务的需求在过去几年中显著增加。载荷和速度的增加导致与滚动接触疲劳(RCF)相关的问题增加,轮轨材料的滚动和滑动磨损导致轮轨系统使用寿命的减少。铁路运营公司花费大量资金用于维护和更换因磨损而损坏的轨道和车轮。此外,由于磨损和RCF导致的计划外维护经常导致铁路网的可用性差。本研究采用RTEC多功能摩擦计对轮轨钢的干滑动磨损进行了研究。结果表明,该钻机成功地模拟了滑动磨损,并且磨损成分的分数可以变化,并且它还提供了仪器。获得了摩擦系数与滑动距离和作用力的关系,并将其用于比较轮轨钢和轮轨钢的滑动磨损性能。由于初始硬度值高,层间间距小,在相同条件下,轮毂的性能优于钢轨。
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引用次数: 0
Using site occupation disorder to build bulk structures of Ni1-xAlx 利用位点占位障碍构建Ni1-xAlx体结构
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.33
C. Thesner, A. Falch, G. Cornelia, CE Van Sittert
Raney nickel shows potential as an electrocatalyst for the oxygen evolution reaction (OER). However, the catalytic activity of Raney nickel varies with its properties. These properties are related to the composition of the bimetallic precursor used to synthesise Raney nickel. The bimetallic precursor consists of a combination of bimetallic phases. Various studies have been done on the well-known bimetallic phases, namely, Ni2Al3, NiAl and NiAl3. However, to get a more comprehensive understanding of the influence of the bimetallic precursor on the properties of Raney nickel, a larger spectrum of bimetallic phases needs to be evaluated. In this study, the Site Occupation Disorder (SOD) program was used to build solid-state structures (bimetallic phases) with various Ni1-xAlx bimetallic ratios. These Ni1-xAlx bimetallic phases were evaluated, and unique configurations for each Ni1-xAlx bimetallic ratio were obtained. The unique configurations were geometrically optimised using the General Utility Lattice Program (GULP) at 0K. These optimised unique configurations were thermodynamically evaluated over a range of 0.1K – 1200K, and the most stable configurations with a probability higher than 10% were identified. This study found that the stable non-homogeneous configurations fall within a range of 20% - 80% Ni content. A weight average combination of these configurations of the bimetallic phases will produce a non-homogeneous precursor with an average Ni content of 20% - 80%, which is in close agreement with experimental results. The approach in this study enables researchers to obtain a larger, repeatable spectrum of bimetallic phases for the investigation of Raney nickel precursors.
Raney镍显示出作为析氧反应(OER)电催化剂的潜力。然而,镍的催化活性因其性质而异。这些性质与用于合成兰尼镍的双金属前驱体的组成有关。双金属前驱体由双金属相的组合组成。人们对众所周知的双金属相Ni2Al3、NiAl和NiAl3进行了各种各样的研究。然而,为了更全面地了解双金属前驱体对Raney镍性能的影响,需要对更大范围的双金属相进行评估。在本研究中,使用SOD程序构建具有不同Ni1-xAlx双金属比的固态结构(双金属相)。对这些Ni1-xAlx双金属相进行了评价,得到了不同Ni1-xAlx双金属相的独特构型。在0K时,使用通用实用程序晶格程序(GULP)对独特的配置进行几何优化。在0.1K - 1200K范围内对这些优化的独特构型进行了热力学评估,并确定了概率高于10%的最稳定构型。本研究发现,稳定的非均匀结构落在镍含量为20% - 80%的范围内。这些双金属相构型的重量平均组合将产生平均Ni含量为20% - 80%的非均匀前驱体,这与实验结果非常吻合。本研究中的方法使研究人员能够获得更大,可重复的双金属相光谱,用于研究Raney镍前体。
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引用次数: 0
Effect of different simulated metal dusting environments on austenitic Alloys 602CA and 800 不同模拟金属粉尘环境对602CA和800奥氏体合金的影响
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.34
F.M.L. Mulaudzi, L. Cornish, G. Slabbert, SJ Moema, MJ Papo
Metal dusting processes and associated filamentous carbon formation were studied on austenitic Alloys 602CA and 800 after exposure to 18.9%CO-79.1%H2-2%H2O and 25%CO-70%H2-5%H2O (vol.%) gas mixtures at 650°C. The alloys were studied by visual examination, optical microscopy, scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDX), Raman spectroscopy and X-ray diffraction (XRD). Alloy 602CA was more resistant to metal dusting than Alloy 800. SEM imaging of the surfaces showed that Alloy 800 suffered metal attack at 168 h, whereas Alloy 602CA suffered minor attack only after 336 h. Coke deposits increased on Alloy 800 with increased exposure, and there was little coke deposited on Alloys 602CA from after 336 h. Raman spectroscopy confirmed graphite by the characteristic D- and G-peaks.
研究了602CA和800奥氏体合金在650℃下暴露于18.9%CO-79.1%H2-2%H2O和25%CO-70%H2-5%H2O(体积%)混合气体后的金属粉尘过程和丝状碳的形成。采用目测、光学显微镜、x射线能谱扫描电镜(SEM-EDX)、拉曼光谱和x射线衍射仪(XRD)对合金进行了研究。合金602CA比合金800更耐金属粉尘。表面扫描电镜显示,合金800在168 h时受到金属侵蚀,而合金602CA在336 h后才受到轻微的侵蚀。随着暴露时间的增加,合金800上的焦炭沉积增加,合金602CA在336 h后几乎没有焦炭沉积。
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引用次数: 0
The effect of laser surface re-melting on the surface roughness and micro-hardness of selective laser melting (SLM) fabricated Ti-6Al-4V samples 研究了激光表面重熔对选择性激光熔制Ti-6Al-4V试样表面粗糙度和显微硬度的影响
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.35
G. Molatlhegi, S. Hoosain, A. Popoola, N. Malatji, S. Pityana
Ti-6Al-4V is favourable due to its exquisite properties for example, low modulus, light weight, excellent strength, and corrosion resistance. Despite the excellent properties of the material, the fabrication process of titanium components is challenging due to the poor final surface quality components caused by non-uniform powder distribution during additive manufacturing (AM) using selective laser melting (SLM) process. SLM process produces fully denser parts with better mechanical properties compared to the bulk materials, although the surface quality is poor. This work aims to study the effect of laser surface re-melting (LSM) on the hardness and surface properties of Ti-6Al-4V alloy. The fabricated Ti-6Al-4V sheet was re-melted by a 3 kW IPG Fiber laser. Microstructural evaluations of the Ti-6Al-4V sheet were characterized using an optical microscope. Micro-hardness and surface roughness measurements were determined by means of an HV Vickers tester under an applied load of 300g and load time of 10s and MarSurf PS1 roughness tester machine respectively. Microstructural evolution and hardness properties were all examined before and after the LSM treatment. The experimental results showed the formation of martensitic structure on the areas treated. Micro-hardness depth profiling results showed an average increase of 15–25% which was higher compared to the average hardness of the as-received. The results indicated that the roughness measurements lowered when both the residence time and irradiance increase. Laser surface re-melting treatment showed an improvement of the microstructural modifications and hardness properties therefore, the process can be used to modify the component’s surface for reliable and best surface finish.
Ti-6Al-4V因其优良的性能而受到青睐,例如,低模量,重量轻,优异的强度和耐腐蚀性。尽管钛材料具有优异的性能,但在采用选择性激光熔化(SLM)增材制造(AM)过程中,由于粉末分布不均匀导致最终表面质量差,因此钛部件的制造工艺具有挑战性。与散装材料相比,SLM工艺生产的零件密度更大,机械性能更好,尽管表面质量较差。本工作旨在研究激光表面重熔(LSM)对Ti-6Al-4V合金硬度和表面性能的影响。用3kw IPG光纤激光器对制备的Ti-6Al-4V薄片进行再熔化。利用光学显微镜对Ti-6Al-4V片材的显微组织进行了表征。显微硬度和表面粗糙度测量分别采用HV维氏硬度计和MarSurf PS1粗糙度测试机在300g载荷和10s载荷下进行。研究了LSM处理前后的显微组织演变和硬度性能。实验结果表明,处理部位形成了马氏体组织。显微硬度深度分析结果显示,与接收的平均硬度相比,显微硬度平均提高了15-25%。结果表明,随着停留时间和辐照度的增加,粗糙度测量值降低。激光表面重熔处理改善了零件的显微组织和硬度,因此,该工艺可用于零件表面的改性,以获得可靠和最佳的表面光洁度。
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引用次数: 0
Tracking the railway line in-service behaviour through metallurgical and mechanical property characterisation 通过冶金和机械性能表征跟踪铁路线在役行为
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.46
A. Mwamba, A. Mabeba, J. Moema, M. Phasha
Wear, contact-impact, fatigue and corrosion properties are important factors initiating rail track degradation and are composition dependent. This work focuses on the effect of chromium content on the metallurgical and mechanical properties of the the rail steels. Two medium steel railway tracks differing in their chromium content, alloy MS02 with 0.02 wt% Cr and alloy MS03 containing 0.72 wt% Cr, were characterised in order to predict their in-service performance as a function of their chemical composition.The microstructural analysis revealed in MS02 a relatively coarser grain size, consisting of pearlite and grain boundary ferrite. MS03 showed a fully pearlitic structure with no grain boundary ferrite. The average distance between cementite lamella in rail MS03 is shorter than that in MS02. The Rockwell C hardness values of MS02 were lower than those of MS03 which is in agreement with the microstructural analysis. As expected, a finer pearlitic structure observed in rail MS03 resulted in a superior tensile and impact properties as compared to MS02.These data indicate that MS03 with a fully pearlitic structure gives a better wear resistance and higher strength than MS02 and, it is anticipated to give a better corrosion and oxidation resistance due to higher chromium content.
磨损、接触冲击、疲劳和腐蚀性能是引发钢轨退化的重要因素,并且与成分有关。本文着重研究了铬含量对钢轨钢的冶金性能和力学性能的影响。本文对两种不同铬含量的中钢轨道——含0.02 wt% Cr的MS02合金和含0.72 wt% Cr的MS03合金——进行了表征,以预测其化学成分对其使用性能的影响。显微组织分析表明,MS02晶粒较粗,主要由珠光体和晶界铁素体组成。MS03为完全珠光体组织,无晶界铁素体。钢轨MS03渗碳体片层之间的平均距离比MS02短。MS02的洛氏硬度值低于MS03,这与显微组织分析一致。正如预期的那样,在钢轨MS03中观察到更细的珠光体结构,与MS02相比,具有更好的拉伸和冲击性能。这些数据表明,具有完全珠光体结构的MS03比MS02具有更好的耐磨性和更高的强度,并且由于铬含量较高,预计会具有更好的耐腐蚀性和抗氧化性。
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引用次数: 0
First principles study of phase stability and elastic properties of Ti94Mo6-xZrx (where x: 2 ≤ x ≥ 5) for biomaterials 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
Pub Date : 2022-01-24 DOI: 10.36303/satnt.2021cosaami.29
VC Mnisi, Methias Sithole, R. Modiba
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.
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。
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引用次数: 0
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