FIRST-PRINCIPLES INVESTIGATION OF β PHASE STABILITY AND ELASTIC PROPERTY OF Ti-Mo ALLOYS

采用基于密度函数理论的缀加平面波加局域轨道方法和超晶胞方法对Mo含量(原子分数)为4.17%-37.5%的Ti-Mo二元合金的能量、电子结构以及弹性性质进行了理论计算,研究了Mo含量对Ti-Mo合金的β结构稳定性和弹性性质的影响.结果表明,随着Mo含量的升高,Ti-Mo合金的β结构稳定性提高,正方剪切常数(tetragonal shear constant)C'以及弹性模量B,E和G均呈单调增加;当Mo含量为4.77%时,正方剪切常数C'略大于零,此时Ti-Mo合金的β结构稳定性和弹性模量均最低.     

Structure Stability and Elastic Properties of β Type Ti-X (X=Nb, Mo) Alloys from First-Principles Calculations

采用超级胞和广义梯度近似条件下投影缀加平面波的第一性原理方法研究了β相Ti-X(X=Nb,Mo)合金结构稳定、弹性性能及其电子结构,并利用Voigt-Reuss-Hill平均方法从单晶Ti-X合金的弹性常数计算出了其多晶合金的弹性模量。研究结果表明,β型Ti-Nb和Ti-Mo合金的β结构稳定性随着Nb,Mo和Ta含量的增加而增加,当Nb或Mo含量为25at%时,Ti-Nb和Ti-Mo合金表现出最低的弹性模量。进一步,利用计算出的Ti-X合金的电子态密度(DOS)分析讨论了Nb和Mo合金元素含量对这2种合金结构稳定性的影响机理。     

β相Ti-X(X=Nb,Mo)合金结构稳定及其弹性性能的第一性原理（英文）

采用超级胞和广义梯度近似条件下投影缀加平面波的第一性原理方法研究了β相Ti-X(X=Nb,Mo)合金结构稳定、弹性性能及其电子结构,并利用Voigt-Reuss-Hill平均方法从单晶Ti-X合金的弹性常数计算出了其多晶合金的弹性模量。研究结果表明,β型Ti-Nb和Ti-Mo合金的β结构稳定性随着Nb,Mo和Ta含量的增加而增加,当Nb或Mo含量为25at%时,Ti-Nb和Ti-Mo合金表现出最低的弹性模量。进一步,利用计算出的Ti-X合金的电子态密度(DOS)分析讨论了Nb和Mo合金元素含量对这2种合金结构稳定性的影响机理。     

Ti-25at%Nb合金β、α″和ω相结构稳定性和弹性性质理论计算

采用赝势平面波方法和广义梯度近似对Ti-25at％Nb合金中不同晶体结构β、α″和ω相的弹性常数、内聚能以及电子结构进行了计算,并结合计算结果对β、α″和ω相的结构稳定性进行了讨论。计算结果表明,Ti-25at％Nb合金中β、α″和ω相均满足其结构弹性稳定性要求,其中α″相的结构稳定性最高,而声相的结构稳定性最低;计算结果同时表明,Ti-25at％Nb合金中ω相具有最高弹性模量,β相则具有最低弹性模量。     

合金元素对β-Ti25Nb合金的结构稳定性与弹性性质的影响

采用密度泛函理论的缀加平面波加局域轨道的第一性原理和超晶胞方法对β结构的Ti75Nb25以及Ti68.75Nb25X6.25(X为Mo,Sn,Ta和Zr)合金的能量、电子结构以及弹性性质进行了理论计算.通过对比这几种合金的结构稳定性和弹性性质,发现Mo和Ta元素既能起到稳定β-Ti25Nb相作用,又能使其弹性常量增加.而Sn 对β结构的稳定性影响较小,Zr却降低了β结构的稳定性,且两者对弹性常数的影响均较小.     

Ti-25at%Nb合金β、α''和ω相结构稳定性和弹性性质理论计算

采用赝势平面波方法和广义梯度近似对Ti-25at%Nb合金中不同晶体结构β、α"和ω相的弹性常数、内聚能以及电子结构进行了计算,并结合计算结果对β、α"和ω相的结构稳定性进行了讨论.计算结果表明,Ti-25at%Nb合金中β、α"和ω相均满足其结构弹性稳定性要求,其中α"相的结构稳定性最高,而β相的结构稳定性最低;计算结果同时表明,Ti-25at%Nb合金中ω相具有最高弹性模量,β相则具有最低弹性模量.     

基于特殊准随机结构模型的FCC Fe-Cu无序固溶体合金的弹性稳定性

采用基于投影缀加波赝势和广义梯度近似的第一性原理计算方法计算FCC结构Fe以及3种Fe-Cu无序固溶体合金(Cu原子摩尔分数分别为25%、37.5%和50%)的基态性质、弹性常数以及电子结构,其中Fe-Cu无序固溶体合金采用特殊准随机结构模型进行计算。能量计算结果表明:FCC结构Fe存在无磁、低铁磁以及高铁磁性3种状态,而FCC结构Fe-Cu无序固溶体合金只存在无磁与高铁磁性两种状态。高铁磁性FCC结构Fe不满足Born弹性稳定性准则,铁磁性FCC结构Fe-Cu无序固溶体合金的弹性稳定性随着Cu含量的增加而增加;当Cu原子的摩尔分数不低于37.5%时,Fe-Cu无序固溶体合金满足Born弹性稳定性准则,此时合金以亚稳态形式存在。     

Virtual Crystal Approximation of Pd-Ru-Zr System

采用密度泛函理论中的虚拟晶体近似方法研究了Zr和Ru掺杂Pd体系的相结构稳定性。搭建了3种可能的虚拟晶体近似模型,并计算了体系的弹性常数正方剪切常数、体模量、剪切模量、杨氏模量、Cauchy压力值和态密度等。计算结果表明根据正方剪切常数判断Pd-5Ru-1Zr[T(3)]是Pd-Ru-Zr体系中最稳定的相,根据Cauchy压力值判断 Pd-10Ru-1Zr[T(2)] 是硬脆相,并且具有较强的方向键,随着Ru和Zr原子逐步替代Pd原子,体系的化学键强度和硬度逐渐增大,但是相结构稳定性有所降低     

无序β-Ti1-xNbx合金自由能及弹性性质的第一性原理计算:特殊准无序结构和相干势近似的比较

采用第一性原理方法(VASP及EMTO)结合特殊准无序结构(SQS)和相干势近似(CPA)的方法,对比研究了bcc结构β-Ti_(1-x)Nb_x无序合金的晶格参数、自由能及弹性常数随成分x的变化。结果表明,VASP-SQS及EMTO-CPA计算得到的晶格参数符合良好,均随Nb含量增加而增加,局域晶格弛豫对晶格参数的影响可以忽略;EMTO-CPA自由能计算预测β-Ti_(1-x)Nb_x中存在相分解,但VASP-SQS计算因依赖于具体SQS结构,难以合理地描述合金的相分解。EMTO-CPA及无弛豫VASP-SQS计算得到的弹性常数C_(11)和C_(12)随Nb含量增加而增大,C_(44)减小,但EMTO-CPA高估了合金的弹性稳定性;低Nb含量时,由于β-Ti_(1-x)Nb_x的bcc结构不稳定,导致VASPSQS计算得到的局域晶格畸变显著增加,使得考虑原子弛豫的VASP-SQS计算得到的自由能及弹性常数随Nb含量的变化偏离正常趋势。     

医用低模量Ti-Mo-Sn合金的第一性原理计算研究

本文采用基于密度泛函理论的第一性原理计算方法,研究了Mo含量对Ti-xMo-Sn(x = 1-5)合金相稳定性、弹性性质及其电子结构的影响,采用Voigt-Reuss-Hill近似方法估算了体系的多晶弹性模量,提出了低模量Ti-Mo-Sn合金的价电子准则,为医用钛合金的设计提供了理论基础。研究结果表明：Mo元素合金化能明显提高Ti-Mo-Sn合金的β相稳定性,所有合金都满足力学稳定性要求,随Mo元素含量增加,合金的体积模量B逐渐变大,而剪切模量G和杨氏模量E先减小后增大,其中 Ti-3Mo-Sn具有最低的杨氏模量(48.47 GPa)和最佳的延展性,在生物医用领域展现出巨大潜力。Ti-xMo-Sn合金的弹性各向异性A与Mo元素含量有关,低弹性模量始终沿<100>晶体学方向。最后,结合Ti合金的总态密度(DOS)和分波态密度(PDOS)分析讨论了Mo元素对β相结构稳定性的影响机制。     

新型的治疗阿尔茨海默氏症药物(1-二甲基磷酰基-2,2,2-三氯)-乙基-1-醇烟酸醋对体外神经细胞的作用

目的: 观察本实验室合成的一种治疗阿尔茨海默氏症(AD)的药物(1-二甲基磷酰基-2, 2, 2 -三氯)-乙基^-1-醇烟酸醋(NMF),对体外培养的皮层神经细胞活性的影响以及对海人藻酸(KA)所致的神经损伤的保护作用。方法: 采用体外培养皮层神经元的方法,解剖分离 15 d胚胎小鼠皮层神经细胞, 接种于 96孔板,48 h 后加药并培养 72 h,以 MIT 法 观察 NMF 对小鼠皮层神经细胞活性的影响;同时将接种于 24 孔板的细胞预先给予 NMF,d 3 时加或不加KA处理后,以台盼蓝染色鉴别并计数死、活细胞,可得出细胞的存活率。结果: NMF 明显促进胎鼠皮层神经元活性,其中 NMF1、0. 1、10nmol·L^-1促进神经元活性增殖率分别高达 34.7%、37.4%、36. 7%, NMF 明显促进正常胎鼠皮层神经元存活卒,与对照组比较,10nmol·L^-1 NMF 对皮层神经元的存活率分别提高 39.3%、73.5%。 NMF能显著 对抗 KA 所致的神经元损伤,与 KA 损伤组相比, NMF0.1、10、10nmol·L^-1对损伤皮层神经元的保护率分别为 77.30%、80.10%、84.15%。结论: NMF 明 显促进胎鼠皮层神经元的洁性、提高正常皮层神经元,的存活卒,并能有效地保护KA所致的神经元损伤,提示 NMF 是一种很有潜力的治疗 AD 的药物。     

Three-Dimensional Growth of Coherent Ferrite in Austenite: A Molecular Dynamics Study

Coherent second phase often exhibits anisotropic morphology with specifi c orientations with respect to both the second and the matrix phases. As a key feature of microstructure, the morphology of the coherent particles is essential for understanding the second-phase strengthening eff ect in various industrial alloys. This letter reports anisotropic growth of coherent ferrite from austenite matrix in pure iron based on molecular dynamics simulation. We found that the ferrite grain tends to grow into an elongated plate-like shape, independent of its initial confi guration. The fi nal shape of the ferrite is closely related to the misfi t between the two phases, with the longest direction and the broad facet of the plate being, respectively, consistent with the best matching direction and the best matching plane calculated via the Burgers vector content(BVC) method. The strain energy calculation in the framework of Eshelby's inclusion theory verifi es that the simulated orientation of the coherent ferrite is energetically favorable. It is anticipated that the BVC method will be applicable in analysis of anisotropic growth and morphology of coherent second phase in other phase transformation systems.     

Rheology Feature of Simple Metal Melt

The rheology feature of Sb, Bi melt and alloys was studied using coaxial cylinder high-temperature viscometer. The results showed that the curve of torsion-rotational speed for Sb melt presents a linear relation in all measured temperature ranges, whereas for the Bi melt, the curve presents obvious non-Newtonian feature within the low temperature range and at relative high shear stress. The rheology feature of Sb80Bi20 and Sb20Bi80 alloy melts was well correlated with that of Sb and Bi, respectively. It is considered that the rheology behavior of Sb melt plays a crucial role in Sb80Bi20 alloy and that of Bi melt plays a crucial role in Sb20Bi80 alloy.     

Effect of Short-Time Aging on the Pitting Corrosion Behavior of a Novel Lean Duplex Stainless Steel 2002

The effect of short-time aging in the temperature range between 400 and 1000 °C on the pitting corrosion behavior and mechanical property of a novel lean duplex stainless steel(LDSS) 2002 was investigated through the potentiostatic critical pitting temperature(CPT) tests and the Charpy impact tests. Both the pitting corrosion resistance and the toughness of aged specimens degraded due to the precipitation of detrimental secondary phases and the most significant reduction of CPT and impact energy emerged at 650 °C concurrently. The CPT of LDSS 2002 specimen aged at 650 °C decreased by 28 °C, and the impact energy dropped from 69 to 29 J/cm~2 compared with the solution-annealed sample. Transmission electron microscopy characterization showed that the main precipitates in LDSS 2002 were Cr_2N and M_(23)C_6 along the ferrite–austenite grain boundaries.     

INTRODUCTION TO PATENTS

The invention provides a method of making a mold which can reduce SOx generation rate while preventing decrease in hardening rate in the case of using sulfuric acid for a hardener composition. The method has a mixture step in which fire-resistant particles, a hardener composition and a binder composition are mixed to obtain a composition for a mold. The hardener composition contains sulfuric acid. In the mixture step, sodium carbonate is added. A molar ratio of the sulfuric acid to the sodium carbonate is 0.5 or more and 4.0 or less.     

China Foundry Week 2014

China Foundry Week, hosted by the Foundry Institution of Chinese Mechanical Engineering Society （FICMES） each year, is a large academic event in China. It is one of the ten high-impact activities sponsored by the Chinese Mechanical Engineering Society.     

17th Conference of Hydrodynamic and Electromechanical Control Engineering Call for papers

正1.Contents In order to promote the academic exchanges and technical communication of the research in the field of fluid power transmission and control,fluid control engineering specialized committee of the Chinese Society of Theoretical and Applied Mechanics will hold the 17th Conference of Hydrodynamic and Electromechanical Control Engineering on July 27-29,2014 in Tibet,Lhasa city.     

Information for Contributors

正The Transactions of Nonferrous Metals Society of China,founded in 1991 and sponsored by The Nonferrous Metals Society of China,is published monthly now and mainly contains reports of original research which reflect the new progresses in the field of nonferrous metals science and technology,including mineral processing,extraction metallurgy,metallic materials and heat treatments,metal working,physical metallurgy,powder metallurgy,with the emphasis     

Preface

<正>We are pleased to present this Special Issue of Transactions of Nonferrous Metals Society of China containing selected papers from the First Asian Conference on Aluminum Alloys(ACAA-2013),held in Beijing,China,13–17 October 2013.This conference has been initiated,with approval of     

Information for Contributors

The Transactions of Nonferrous Metals Society of China, founded in 1991 and sponsored by The Nonferrous Metals Society of China, is published monthly now and mainly contains reports of original research which reflect the new progresses in the field of nonferrous metals science and technology, including mineral processing, extraction metallurgy, metallic materials and heat treatments, metal working, physical metallurgy, powder metallurgy, with the emphasis on fundamental science. It is the unique preeminent publication in English for scientists, engineers, under/post-graduates on the field of nonferrous metals industry. This journal is covered by many famous abstract/index systems and databases such as SCI Expanded, Ei Compendex Plus, 1NSPEC, CA, METADEX, AJ and JICST.