Mg13Al14和Mg17Al12中间合金的第一性原理研究

Mg-Al合金具有密度小、刚度好、强度质量比极佳、可铸性以及延展性良好等优点,可作为一种性能优异的轻量级结构材料。Mg_(17)Al_(12)作为其中的中间合金,具有阻碍位错运动来强化晶界的重要作用。本工作采用第一性原理方法,系统研究了Mg_(13)Al_(14)和Mg_(17)Al_(12)两种中间合金的晶体结构、电子结构及力学性能。研究结果表明:Mg_(13)Al_(14)的原胞结构不具有热力学稳定性,而Mg_(13)Al_(14)初胞结构热力学稳定,且稳定性高于Mg_(17)Al_(12);通过电子结构分析发现,Mg_(13)Al_(14)和Mg_(17)Al_(12)均具有很强的金属性,且Mg_(17)Al_(12)的离子性略强于Mg_(13)Al_(14),因此Mg_(17)Al_(12)具有更高的结构稳定性;通过力学参数计算,可以得出二者的初胞均具有良好的力学稳定性,而Mg_(13)Al_(14)的原胞不具有力学稳定性。其中Mg_(13)Al_(14)表现为延性材料,Mg_(17)Al_(12)表现为脆性材料; Mg_(13)Al_(14)初胞的可塑性更好,抵抗剪切形变的能力强于Mg_(17)Al_(12); Mg_(17)Al_(12)的刚性更高,抗塑性变形能力强于Mg_(13)Al_(14); Mg_(13)Al_(14)和Mg_(17)Al_(12)均表现为弹性各向异性;对于Mg-Al合金,中间合金初胞结构的Mg_(13)Al_(14)的综合力学性能优于Mg_(17)Al_(12),但原胞的热力学稳定性较差,与Mg_(17)Al_(12)相比不利于提升Mg-Al的热稳定性。     

混合Hermite-Lagrange插值之同时逼近

对于(-1,1)中的结点组{X_k}_(k=1)~n,记l_k(x)为相应的Lagrange插值基本多项式,又记A_n=‖∑(2-x~2-x_k~2)(1-x_k~2)~-1丨l_k(x)‖。对于f∈C_([-1,1)~q与r=[q+2/2],本文证明满足条件H_n(f,x_k)=f(x_k)(k=1,2,…,n),H_n~(s)(f,±1)=f~(s)(±1)(s=0,1,…,n-1)的n+2r-1次代数多项式H_n(f,x)有逼近性质H_n~(s)(f,x)-f~(s)(x)=(?)其中δ_n(x)=n~(-1)(1-x~2)~(1/2),△_n(x)=δ_n(x)+n~(-2).作为证明的重要工具,本文还对n次代数多项式P_n(x),建立了另一形式的Bernstein不等武:若 P_n(x)=O(1)δ_n~q(x)ω(δ_n(x)),则p_n~(S)(X)=O(1)δ_n~(q-2S)(X)ω(δ_n(X))△_n~s(X)。     

粉末冶金(FeNiMnAl_(x))_(50)Cu_(50)中熵合金的微观组织与力学性能EI北大核心CSCD

对物理法制备的再生铜合金粉末进一步合金化,通过机械合金化(MA)结合放电等离子烧结(SPS)的方法制备了(Fe_(40)Ni_(40)Mn_(20))_(50)Cu_(50),(Fe_(38)Ni_(38)Ni_(38)Mn_(19)Al_(5))_(50)Cu_(50),(Fe_(36)Ni_(36)Mn_(18)Al_(10))50 Cu_(50)和(Fe_(32)Ni_(32)Mn_(16)Al_(20))_(50)Cu_(50)四种中熵合金块体,并研究了Al元素的含量对中熵合金微观组织与力学性能的影响。结果表明:在高能球磨60 h之后合金粉末完成合金化,四种中熵合金粉末均形成单一FCC相的过饱和固溶体且有微量WC杂质。经SPS烧结后,(Fe_(40)Ni_(40)Mn_(20))_(50)Cu_(50),(Fe_(38)Ni_(38)Mn_(19)Al_(5))_(50)Cu_(50)和(Fe_(36)Ni_(36)Mn_(18)Al_(10))50 Cu_(50)形成了由富Cu的FCC1相和富Fe-Ni的FCC2相组成的双相FCC结构,并具有超细晶+微米晶的多尺度结构;而(Fe_(32)Ni_(32)Mn_(16)Al_(20))_(50)Cu_(50)由富Cu的FCC主相和少量富Fe-Mn的FCC2相及富Ni-Al的BCC相(B2)组成。随着Al含量的提高,四种中熵合金的塑性逐渐降低,而强度和硬度逐渐提高。(Fe_(40)Ni_(40)Mn_(20))_(50)Cu_(50)合金的压缩屈服强度、抗压强度和维氏硬度分别为878 MPa,1257 MPa和248.5HV。与(Fe_(40)Ni_(40)Mn_(20))_(50)Cu_(50)相比,(Fe_(32)Ni_(32)Mn_(16)Al_(20))_(50)Cu_(50)的压缩屈服强度和硬度分别提高了50.1%和50.4%,断裂应变由19.55%下降至8.31%。     

团簇Mo3S4异构转化热力学与动力学研究

为研究团簇Mo₃S₄的稳定性和异构化转化机理,本文以密度泛函理论和过渡态理论为基础,在B3LYP/Lanl2dz水平下对初始构型进行优化计算,得到8种优化构型,从热力学和动力学两种角度对团簇Mo₃S₄的异构化反应进行分析与讨论。结果表明:团簇Mo₃S₄各异构化反应中的反应3(3)→2(3)和3(1)→2(1)的反应限度较小;反应4(3)→1(3)的正反应活化能最低,说明在常温下4(3)→1(3)的正反应最易发生。同理,对于反应3(3)→2(3)、3(1)→4(3)而言,构型3(3)、3(1)通过正反应3(3)→2(3)、3(1)→4(3)能够转化为更稳定的构型2(3)、4(3),而反应3(1)→3(3)、3(1)→2(1)、2(1)→4(3)、4(1)→3(3)、4(1)→1(1)很难发生。因此,构型1(3)、2(3)、2(1)、4(1)均能够稳定存在,所以在实际开发中,应首先考虑对其进行实验。除TS3(3)→2(3)、TS2(1)→4(3)外,其余6种异构转化过程均趋向于向正反应方向转化。     

Sr、Co共掺多铁性材料BiFeO3的性能

利用溶胶-凝胶法制备了BiFeO_3、Bi_(0.95)Sr_(0.05)FeO_3、BiFe_(0.95)Co_(0.05)O_3和Bi_(0.95)Sr_(0.05)Fe_(0.95)Co_(0.05)O_3样品,并对样品的结构、形态、元素含量、铁电性和铁磁性进行了研究。结果表明,共掺杂样品Bi_(0.95)Sr_(0.05)Fe_(0.95)Co_(0.05)O_3的晶体结构发生了变化,铁电性明显增强,但漏电流变大;Bi_(0.95)Sr_(0.05)FeO_3、BiFe_(0.95)Co_(0.05)O_3样品的磁性都有所增强,但Bi_(0.95)Sr_(0.05)Fe_(0.95)Co_(0.05)O_3样品的磁性并没有随着Sr和Co的共同掺杂而进一步提高,从氧空位浓度、Fe-O共价键结构的变化和晶体尺寸三个方面对产生这种现象的原因进行了分析。     

共存离子对Bentonite/LS-g-AM-co-MAH吸附Pb~(2+)的影响

采用自制膨润土/木质素磺酸钠接枝丙烯酰胺-马来酸酐复合吸附树脂(Bentonite/LS-g-AM-co-MAH),研究了外加电解质中竞争阳离子与共存阴离子对Bentonite/LS-g-AM-co-MAH吸附Pb~(2+)的影响。结果表明:竞争阳离子Li~+、Na~+、K~+、Mg~(2+)、Ca~(2+)、Ni ~(2+)、Co~(2+)、Zn~(2+)、Cd~(2+)和Cu~(2+)抑制Pb~(2+)的吸附,抑制作用顺序为Cu~(2+)Cd~(2+)Zn~(2+)Co~(2+)Ni ~(2+)Ca~(2+)Mg~(2+)K~+Na~+Li~+;Fe~(3+)和Al~(3+)在pH=2.0~3.0时抑制Pb~(2+)的吸附,在pH=4.0~6.0时促进Pb~(2+)的吸附,两者的影响顺序为Fe~(3+)Al~(3+)。共存阴离子NO_3~-、Cl~-和Br~-抑制Pb~(2+)的吸附,抑制作用顺序为Br~-Cl~-NO_3~-;SO_4~(2-)和PO_4~(3-)有利于去除Pb~(2+),两者影响基本相同。     

苝四羧酸二酰亚胺修饰增强g-C_(3)N_(4)光催化性能EI北大核心CSCD

以3,4,9,10-苝四甲酸二酐和L-天冬氨酸为原料,合成水溶性苝二酰亚胺衍生物N,N′-二(2-丁二酸基)-3,4,9,10-苝四羧酸二酰亚胺(PASP)。采用水热法将PASP接枝在g-C_(3)N_(4)上,制备PASP改性g-C_(3)N_(4)复合光催化剂(g-C_(3)N_(4)-PASP)。通过X射线衍射仪(XRD)、傅里叶变换红外光谱仪(FT-IR)、X射线光电子能谱仪(XPS)、扫描电子显微镜(SEM)、透射电子显微镜(TEM)、紫外-可见光漫反射光谱(UV-Vis DRS)和固体荧光光谱等对g-C_(3)N_(4)-PASP的组成、结构、形貌和光学性质等进行表征,考察g-C_(3)N_(4)-PASP对水溶液中模型污染物亚甲基蓝(MB)的光催化降解活性。结果表明:g-C_(3)N_(4)与PASP经水热反应,可通过酰胺键共价结合;相比纯g-C_(3)N_(4),g-C_(3)N_(4)-PASP比表面积显著增大,吸收带边红移至614 nm,同时PASP修饰可促进g-C_(3)N_(4)材料表面光生电子和空穴分离,进而有效提升光催化活性。在可见光(λ>420 nm)照射下,g-C_(3)N_(4)-PASP对MB的降解率60 min内可达99.4%,降解速率常数k约为g-C_(3)N_(4)的2倍。     

CoZnB添加量对稀土基储氢合金电化学性能的影响

首先采用化学还原法制备了CoZnB非晶合金,随后用机械球磨法将其引入到稀土基合金La_(0.7) Mg_(0.3)Ni_(3.5)中制备成复合物,考察了CoZnB的添加量对La_(0.7) Mg_(0.3)Ni_(3.5)合金电化学性能的影响。实验结果表明,加入CoZnB非晶合金后,复合物合金电极首次放电即可达到最大放电容量,高倍率放电性能得到了显著改善,电荷转移阻抗和极限电流密度均高于La_(0.7) Mg_(0.3)Ni_(3.5)合金电极。复合物合金电极La_(0.7) Mg_(0.3)Ni_(3.5)-CoZnB(质量比1∶1)的最大放电容量高达487.5mAh/g,800mA/g放电电流密度下的复合物合金电极La_(0.7) Mg_(0.3)Ni_(3.5)-CoZnB(质量比2∶1)的高倍率放电性能(HRD)可达94.8%。     

ECR-MPCVD单晶金刚石外延生长研究北大核心CSCD

借助高速光纤光谱仪对ECR微波等离子体进行实时诊断,研究了等离子体空间分布以及工作气压和甲烷浓度对等离子体发射光谱的影响,并在ECR-MPCVD设备上研究了单晶金刚石同质外延生长工艺。在CH4/H2体系下,ECR微波等离子体与运行于中高气压下等离子体中所含基团种类基本相同。且等离子体各基团谱峰相对强度沿磁场强度梯度下降的方向减弱,在磁场共振区(875 Gs)最强,将基片台置于磁场共振区,则基片台附近各基团谱峰相对强度随气压的升高先增强后减弱,I(H_(α))、I(H_(β))、I(H_(γ))峰值在气压0.6 Pa附近,I(CH)和I(C_(2))峰值在0.8 Pa附近。保持工作气压为0.8 Pa,甲烷浓度从0.5%增加到8%的过程中,I(H_(α))几乎不变,I(H_(β))和I(H_(γ))先降低后趋于饱和,I(CH)和I(C_(2))先增强后趋于饱和;I(H_(α))/I(C_(2))先急剧下降后缓慢减小再趋于饱和,I(H_(α))/I(CH)缓慢减小并趋于饱和,I(CH)/I(C_(2))和I(H_(γ))/I(H_(β))基本不变。以微波功率1200 W,氢气流量50 mL/min,甲烷浓度3%,工作气压0.8 Pa,金刚石种晶温度800℃的条件下生长10 h,在抛光的单晶金刚石表面得到了呈台阶状生长的外延层,生长速率为200 nm/h。     

Mg:Er:LiNbO3晶体波导基片抗光损伤的研究

以Czochralski技术生长Mg(2mol%)Er(1mol%)LN,Mg(4mol%)Er(1mol%)LN,Mg(6mol%)Er(1mol%)LN,Mg(8mol%)Er(1mol%)LN和Er(1mol%)LN晶体.测试了MgErLiNbO3晶体的红外光谱,Mg(2mol%)ErLN,Mg(4mol%)ErLN OH-吸收峰在3486cm-1附近,Mg(6mol%)ErLN和Mg(8mol%)ErLN晶体OH-吸收峰移动到3535cm-1附近,对MgErLN晶体OH-吸收峰移动机理进行研究.采用m线法测试MgErLN晶体光损伤阈值.Mg(6mol%)Er(1mol%)LN和Mg(8mol%)ErLN晶体光损伤阈值比ErLN晶体提高两个数量级以上.Mg(2mol%)ErLN和Mg(4mol%)ErLN晶体比Er(1mol%)LN晶体提高一个数量级.     

Reactive particle beam based deposition process of nano-crystalline silicon thin film at low temperature for the flexible AM-OLED backplane

A novel deposition process for depositing nano-crystalline silicon (nc-Si) thin films at low temperature was developed using reactive particle beam assisted chemical vapor deposition (RPB-CVD) for applications to the thin film transistor (TFT) backplane of flexible active matrix-OLEDs with plastic substrates. During the formation of nc-Si thin films by the RPB-CVD process with a silicon reflector electrode at low temperatures or room temperature, energetic particles could induce the formation of a crystalline phase in polymorphous Si thin films without additional substrate heating. The effects of the incident RPB energy controlled by the reflector bias were confirmed by Raman spectroscopy. The dark conductivity of polymorphous Si thin films increased with increasing reflector bias, whereas the ratio of photo and dark conductivity decreased monotonically. The optical band gap of the Si thin films also could be changed from amorphous to nano-crystalline by controlling the reflector bias. The first results of a primitive nc-Si TFT by RPB-CVD at room temperature demonstrate the technical potential of RPB-based processes as flexible TFT backplanes.     

Effects of doping concentration on the microstructural and optoelectrical properties of boron doped amorphous and nanocrystalline silicon films

Boron doped hydrogenated amorphous silicon thin films were prepared by plasma-enhanced chemical vapor deposition technique at various flow rate of diborane (F_B). As-deposited samples were thermally annealed at the temperature of 800 °C to obtain the doped nanocrystalline silicon (nc-Si) films. The effect of boron concentration on the microstructural, optical and electrical properties of the films was investigated. X-ray photoelectron spectroscopy (XPS) measurements demonstrated the presence of the substitutional boron in the doped films. It was found that thermal annealing can efficiently activate the dopants in films accompanying with formation of nc-Si grains. Based on the temperature-dependent conductivity measurements, it was shown that the dark conductivity of doped amorphous samples increases monotonously with the increase of doping content. While the dark conductivity of doped nc-Si films is not only determined by the concentration of dopant but also the crystallinity of the films. As increasing the flow rate of diborane, the crystallinity of doped nc-Si films decreases, which causes the decrease of dark conductivity. Finally, the high dark conductivity of 178.68 S cm⁻¹ of the B-doped nc-Si thin films can be obtained.     

硅纳米晶/SiO2多层薄膜的制备

采用射频磁控溅射结合后续热处理方法制备了镶嵌在SiO2基质中的Si纳米晶（nanocrystalline silicon,nc-Si）薄膜,实验结果表明,在单层nc-Si薄膜中,随着硅含量的增加,Si纳米晶的尺寸、分布密度也增加;在多层nc-Si/SiO2薄膜中,SiO2层会起到限制nc-Si层中Si纳米晶生长的作用,使多层结构中Si纳米晶的尺寸分布更加集中。     

Highly reflective nc-Si:H/a-CNx:H multilayer films prepared by r.f. PECVD technique

Multilayer thin films consisting of a-CN_x:H/nc-Si:H layers prepared by radio-frequency plasma enhanced chemical vapour (r.f. PECVD) deposition technique were studied. High optical reflectivity at a specific wavelength is one of major concern for its application. By using this technique, a-CN_x:H/nc-Si:H multilayered thin films (3-11 periods) were deposited on substrates of p-type (111) crystal silicon and quartz. These films were characterized using ultra-violet-visible-near infrared (UV-Vis-NIR) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, field effect scanning electron microscopy (FESEM) and AUGER electron spectroscopy (AES). The multilayered films show high reflectivity and wide stop band width at a wavelength of approximately 650 ± 60 nm. The FTIR spectrum of this multilayered structure showed the formation of Si-H and Si-H₂ bonds in the nc-Si:H layer and CC and N-H bonds in a-CN_x:H layer. SEM image and AES reveal distinct formation of a-CN_x:H and nc-Si:H layers in the cross section image with a decrease in interlayer cross contamination with increasing number of periods.     

Highly conductive p-type nanocrystalline silicon films deposited by RF-PECVD using silane and trimethylboron mixtures at high pressure

In this paper we present a study of boron-doped nc-Si:H films prepared by PECVD at high deposition pressure (≥4 mbar), high plasma power and low substrate temperature (≤200 °C) using trimethylboron (TMB) as a dopant gas. The influence of deposition parameters on electrical, structural and optical properties is investigated. We determine the deposition conditions that lead to the formation of p-type nanocrystalline silicon thin films with very high crystallinity, high value of dark conductivity (>7 (Ω cm)⁻¹) and high optical band gap (≥1.7 eV). Modeling of ellipsometry spectra reveals that the film growth mechanism should proceed through a sub-surface layer mechanism that leads to silicon crystallization.The obtained films are very good candidates for application in amorphous and nanocrystalline silicon solar cells as a p-type window layer.     

氢化纳米硅薄膜光电性质及其应用研究进展

氢化纳米硅（nc-Si:H）薄膜具有室温下的高电导率、电致发光及光致发光等独特的性能，可应用于超大规模集成电路中，因而引起人们广泛的研究兴趣。简单地综述了国内外有关nc-Si:H薄膜的制备方法、导电机理、发光机理及其应用于量子功能器件等方面的研究工作。     

Characteristics of hydrogenated silicon thin film deposited by RF-PECVD using He–SiH4 mixture

Nanocrystalline silicon thin films (nc-Si:H) were deposited using He as the dilution gas instead of H₂ and the effect of the operating pressure and rf power on their characteristics was investigated. Especially, operating pressures higher than 4 Torr and a low SiH₄ containing gas mixture, that is, SiH₄(3 sccm)/He(500 sccm) were used to induce high pressure depletion (HPD) conditions. Increasing the operating pressure decreased the deposition rate, however at pressures higher than 6 Torr, crystallized silicon thin films could be obtained at an rf power of 100 W. The deposition of highly crystallized nc-Si:H thin film was related to the HPD conditions, where the damage is decreased through the decrease in the bombardment energy at the high pressure and the crystallization of the deposited silicon thin film is increased through the increased hydrogen content in the plasma caused by the depletion of SiH₄. When the rf power was set at a fixed operating pressure of 6 Torr, HPD conditions were obtained in the rf power range from 80 to 100 W, which was high enough to dissociate SiH₄ fully, but meantime low enough not to damage the surface by ion bombardment. At 6 Torr of operating pressure and 100 W of rf power, the nc-Si:H having the crystallization volume fraction of 67% could be obtained with the deposition rate of 0.28 nm/s.     

不同晶态比条件下氢化纳米硅薄膜的力学性能

采用射频（radio frequency,RF,13.56MHz）和直流偏压双重激励源,在等离子增强化学气相沉积（plasma-cnhanced chemical vapor deposition,PECVD）系统下制备了康宁玻璃7059衬底上的氢化纳米硅薄膜保持射频功率、反应室气压、直流偏压值和衬底温度等工艺参数不变的情况下,主要改变硅烷稀释度（silanc concentration．sc）从1％到0．5％当SC减小时,薄膜的晶态比Xc反而出现了增大现象,表明较低的SC有利于薄膜结构中晶态成分的形成．当SC减小到0．5％时,气则出现最大值54．2％.文中具有不同薄膜晶态比的样品力学性能采用美Hysitron公司的Tribolndenter纳米压痕系统进行测量,薄膜的杨氏模量和硬度值利用Oliver和Pharr的解析方法得出．结果表明：当薄膜的Xc从50．5％增大到54.2％时,薄膜的杨氏摸量和硬度值都大大增加,这种现象的产生是由于不同Xc的薄膜具有不同的晶态微结构,因此薄膜的Xc值在很大程度上决定薄膜的力学性能.     

Characteristics of hydrogenated silicon thin film deposited by RF-PECVD using He-SiH4 mixture

Nanocrystalline silicon thin films (nc-Si:H) were deposited using He as the dilution gas instead of H₂ and the effect of the operating pressure and rf power on their characteristics was investigated. Especially, operating pressures higher than 4 Torr and a low SiH₄ containing gas mixture, that is, SiH₄(3 sccm)/He(500 sccm) were used to induce high pressure depletion (HPD) conditions. Increasing the operating pressure decreased the deposition rate, however at pressures higher than 6 Torr, crystallized silicon thin films could be obtained at an rf power of 100 W. The deposition of highly crystallized nc-Si:H thin film was related to the HPD conditions, where the damage is decreased through the decrease in the bombardment energy at the high pressure and the crystallization of the deposited silicon thin film is increased through the increased hydrogen content in the plasma caused by the depletion of SiH₄. When the rf power was set at a fixed operating pressure of 6 Torr, HPD conditions were obtained in the rf power range from 80 to 100 W, which was high enough to dissociate SiH₄ fully, but meantime low enough not to damage the surface by ion bombardment. At 6 Torr of operating pressure and 100 W of rf power, the nc-Si:H having the crystallization volume fraction of 67% could be obtained with the deposition rate of 0.28 nm/s.     

射频溅射法制备的纳米硅薄膜的能带结构和Ⅰ-Ⅴ特性

用高频溅射法在P型硅衬底上生长了纳米硅薄膜,衬底温度控制在95℃左右,工作气体选用H2+Ar,氢气的分压控制在31%到70%,同时改变薄膜的沉积时间.Tauc曲线显示出用射频溅射法制备的薄膜是一种宽带隙材料.结合实验数据,在HQD理论基础上,给出了这种薄膜的能带结构图,并在理论和实验上分别对薄膜的Ⅰ-Ⅴ特性进行了研究.