Zr基大块非晶中添加元素对非晶形成能力及耐蚀性的影响

运用实空间递归方法研究了添加元素Nb,Ta,Y,La对Zr基非晶合金的非晶形成能力和耐腐蚀性能的影响.用计算机编程构造了Zr基非晶中初始晶化相Zr₂Ni的原子结构模型,用Zr₂Ni中的二十面体原子团簇模拟非晶中的二十面体团簇.计算了替代二十面体中心或顶角位置原子前后Ni,Zr及合金元素的局域态密度、团簇中心Ni与近邻Zr原子及Ni与替代元素Nb,Ta,Y,La间的键级积分,还计算了合金元素替代前后团簇的费米能级.局域态密度计算结果表明：合金元素Cu占据二十面体团 关键词： 电子结构 Zr基大块非晶 非晶形成能力 耐蚀性     

N2H4在NiFe(111)合金表面吸附稳定性和电子结构的第一性原理研究

采用基于色散校正的密度泛函理论进行了第一性原理研究, 详细分析了肼(N₂H₄)在Ni₈Fe₈/Ni(111)合金表面稳定吸附构型的吸附稳定性和电子结构及成键性质. 通过比较发现, 肼分子以桥接方式吸附在表面的两个Fe原子上是最稳定的吸附构型, 其吸附能为-1.578 eV/N₂H₄. 同时发现, 肼分子在这一表面上吸附稳定性的趋势为: 桥位比顶位吸附更有利, 且在Fe原子上比在Ni原子上的吸附作用更强. 进一步分析了不同吸附位点上稳定吸附构型的电子结构、电荷密度转移以及电子局域化情况. 结果发现: 相同吸附位点的电子态密度图基本一致, 并且N原子的p轨道和与之相互作用的表面原子的d轨道之间存在态密度上的重叠; 吸附后电荷密度则主要从肼分子转移到表面原子之上; 在电子局域化函数切面图中也发现吸附后电子被局域到肼分子的N原子和相邻的表面原子之间. 这些电子结构的表征都充分说明肼分子与表面原子之间通过电荷转移形成了强烈的配位共价作用.     

Ni4PrB的电子结构和磁性能研究

考虑Pr-4f及Ni-3d电子间的库仑作用U和交换作用J,采用局域自旋密度近似LSDA(Local spin-density approximation)及LSDA+U(在位库仑势)近似,对Ni₄PrB化合物进行结构优化,并计算体系电子结构,能带结构和磁性能. 结果显示,Ni₄PrB具备金属半导体性质,存在Pr-Ni铁磁耦合. U的引入对体系磁特性和结构稳定性有关键作用,加U前体系磁性来源为Ni原子磁矩,加U后体系磁性来源为Pr原子,且体系稳定性提高,U值的作用对于修正体系强关联有重要影响,可以合理描述由强关联和自旋排斥引发的排斥效应. 关键词： 密度泛函理论 电子键结构 磁性能 稀土过渡金属间化合物     

Ni4NdB电子结构和磁性能第一性原理研究

采用第一性原理,在局域自旋密度近似LSDA及LSDA+U近似,对Ni₄NdB化合物进行结构优化,计算体系晶格常数,电子结构和磁性能.结果表明,Ni₄NdB为带隙很小的金属导体,存在Nd-Ni铁磁耦合,体系总磁矩由Nd原子局域磁矩提供.体系原子成键较为复杂,Nd原子与近邻Ni原子成金属键,Nd原子与近邻B原子成较强离子键,Ni原子与近邻Ni原子间存在间接交换相互作用.在U作用下,体系磁矩与Nd原子磁矩变化一致,Ni原子磁矩在2.75 eV呈现磁有序-磁有序崩溃转变 关键词： 密度泛函理论 电子结构 磁性能 稀土过渡金属间化合物     

YFe2B2电子结构的第一性原理计算

基于密度泛函理论,从头计算了具有ThCr₂Si₂型四方晶系的稀土金属化合物Yfe₂B₂体相的物理特性.能量计算结果表明Yfe₂B₂体相处于顺磁金属态;而能带结构、态密度、布居数以及差分电荷　分布的计算结果表明Y原子的5s,5p电子具有很强的局域性;Fe原子的3d电子和B的1s,2s和2p电子强烈耦合,使得最近邻Fe原子与B原子形成了Fe—B共价键;最近邻的两个Fe原子之间由于 关键词： 稀土金属化合物 第一性原理计算 能带结构 态密度     

Si2CN4(010)表面特性的第一性原理研究

应用第一性原理系统地研究了不同端面Si₂CN₄(010)模型的表面特性.通过3种可能表面模型解离能的比较,表明位于SiN层内的Si—NⅡ 键结合最强,而与碳二亚胺链状结构相连的Si—NⅠ 键结合最弱,因此易于形成以Si/NⅠ 键为端面的表面.文中还研究了弛豫前后表面的原子结构和电子特性,表面的NⅠ 原子容易形成新键,这是由于不饱和的NⅠ 原子在费米能级处有较高的态密度,电子结构不稳定,相反表面C原子状态较稳定,无明显的成键趋势. 关键词： 2CN₄')" href="#">Si₂CN₄ 表面 原子结构 电子结构     

LixFePO4(x=0.0, 0.75, 1.0)电子结构与弹性性质的第一性原理研究

采用基于密度泛函理论的第一性原理研究方法,计算了不同嵌锂态Li_xFePO₄(x=0,0.75,1.0)的电子结构. 对于橄榄石型Li_xFePO₄正极材料,虽然Fe3d电子在费米能级附近相互交错,但由于受晶体场作用的限制,并不能真正成为自由电子,Fe3d电子对体系的导电性没有很大贡献,而Fe—O键在低能成键区形成p-d杂化的局域态共价键对稳定合金骨架具有重要作用. 随着锂离子的脱 关键词： 锂离子电池 4')" href="#">LiFePO₄ 电子结构 弹性性质     

α-Al2O3(0001)基片表面结构与能量研究

对α-Al₂O₃(0001)晶体表层三种不同终止原子结构的计算模型， 在三维周期边界条件下 的κ空间中，采用超软赝势平面波函数描述多电子体系.应用基于密度泛函理论的局域密度 近似，计算了不同表层结构的体系能量，表明最表层终止原子为单层Al的表面结构最稳定. 对由10个原子组成的菱形原胞进行了结构优化，得到晶胞参数值(a₀＝0.48178n m)与实验 报道值误差小于1.3%.进一步计算了超晶胞(2×2)表面弛豫，弛豫后原第2层O原子层成为最 表层； 对不同表层O，Al原子最外层电子进行了布居分析，表面电子有更大的概率被定域在 O原子的周围，表面明显地表现出O原子的电子表面态. 关键词： 2O₃(0001)')" href="#">α-Al₂O₃(0001) 超软赝势 表面结构 表面态     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

三方和四方相PbZr0.5Ti0.5O3 的结构稳定性和电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理超原胞方法和虚晶近似方法, 在局域密度近似和广义梯度近似下系统研究了三方相和四方相 PbZr_0.5Ti_0.5O₃的能量稳定性、原子结构以及电子结构. 计算结果表明三方相的能量比四方相低, 说明三方相结构更加稳定, 并且发现利用广义梯度近似计算的结构参数与实验值符合得更好. 电子结构表明, 两种相的Ti/Zr的3d电子和O的2p电子间存在明显的轨道杂化, 并且Ti-O之间的作用比Zr-O作用更强;Pb的6s和5d电子与O的2s和2p电子也分别存在轨道杂化. 而三方相中Pb的5d电子与O的2s电子杂化比四方相更强, 进一步说明三方相比四方相结构更加稳定.     

Anomalous temperature dependence of magnetization in single-crystal Fe65Ni35 alloy

Magnetization (0–10 Oe) and magnetic relaxation measurements were carried out in the temperature range between 4.2 and 300 K for three picture-frame samples of Fe₆₅Ni₃₅ alloy whose edges were parallel to 100, 110 and 111, respectively. The typical temperature T_g and the magnetic field H_g which correspond to the anomalous temperature in the χ-T curve and inflection field in the σ-H curve, respectively are summarized and H-T_g and H_g-T diagrams are obtained. A strong magnetic relaxation is observed along the H_g-T line. The dependence of H_g on the crystallographic direction and on the temperature are discussed by the thermal activation process of the 180° domain wall which is pinned strongly by the antiferromagnetic clusters below T_g. The anomaly of magnetization of Fe₆₅Ni₃₅ alloy can be interpreted by the macroscopic picture of the coexistence of ferromagnetic and antiferromagnetic-like regions which may be caused by a statistical fluctuation of alloy composition.     

The structure of a metallic glass system using EXELFS and EXAFS as complementary probes

The short-range atomic order around all three constituent atoms in a prototypical bulk metallic glass (BMG) system was probed in a complementary way, using extended X-ray absorption fine structure for neighborhood of the higher atomic number elements, and extended energy loss fine structure (EXELFS) for the lower atomic number ones. The Pd_xNi_(80−x)P₍₂₀₎ system is a prototype for a whole class of BMG formers which are 80% transition metal and 20% metalloid. We find that the structure of these BMGs could be explained in terms of those of glasses at the end of the BMG range, namely, Pd₆₀Ni₂₀P₂₀ and Pd₃₀Ni₅₀P₂₀. The binary phosphide crystals near x=0 and 80 are found to be simulate very well the local atomic structure of Pd₃₀Ni₅₀P₂₀ and Pd₆₀Ni₂₀P₂₀ glasses, respectively. The best glass former in this series, Pd₄₀Ni₄₀P₂₀, is best described by a weighted average of Pd₃₀Ni₅₀P₂₀ and Pd₆₀Ni₂₀P₂₀ structures.     

Performance and reliability improvement of La_2O_3/Al_2O_3 nanolaminates using ultraviolet ozone post treatment

La-based binary or ternary compounds have recently attracted a great deal of attention as a potential candidate to replace the currently used Hf-based dielectrics in future transistor and capacitor devices for sub-22 generation. However, the hygroscopic nature of La₂O₃ hampers its application as dielectrics in electron devices. To cope with this challenge, ultraviolet (UV) ozone post treatment is proposed to suppress the moisture absorption in the H₂O-based atomic layer deposition (ALD) La₂O₃/Al₂O₃ nanolaminates which is related to the residual hydroxyl/hydrogen groups after annealing. The x-ray photoelectron spectroscopy (XPS) and conductive atomic force microscopy (AFM) results indicate that the moisture absorption of the H₂O-based ALD La₂O₃/Al₂O₃ nanolaminates is efficiently suppressed after 600 ℃ annealing, and the electrical characteristics are greatly improved.     

粉末状态对激光立体成形Zr55Cu30Al10Ni5块体非晶合金晶化行为的影响

基于金属熔体结构的遗传性, 激光熔池的快速熔凝导致粉末的晶化状态可能会对最终成形件的晶化产生重要影响, 理清其影响规律对于制备大块非晶合金具有重要意义. 本文选取等离子旋转电极法所制粉末和1000 K退火态粉末为沉积材料, 采用激光立体成形技术沉积Zr₅₅Cu₃₀Al₁₀Ni₅块体非晶合金, 考察了粉末中已有晶化相对熔池及热影响区晶化行为的影响. 结果发现, 原始粉末组织由非晶相及粗大的Al₅Ni₃Zr₂相组成; 当激光线能量较低时, 相应熔覆层的熔池和热影响区皆含有Al₅Ni₃Zr₂相; 随着线能量的提高, 熔池中Al₅Ni₃Zr₂相消失, 保持了非晶态, 但热影响区晶化加重, 并有大量Al₅Ni₃Zr₂相析出; 当采用退火态粉末时, 即使线能量较小, 相应熔覆层仍主要由非晶构成, 几乎无Al₅Ni₃Zr₂相析出. 这是由于原始粉末在退火时其微观结构发生重排, 与Al₅Ni₃Zr₂相关的原子短程/中程有序结构减少, 导致已沉积层非晶区的热稳定性提高, 不利于Al₅Ni₃Zr₂相析出. 可见, 提高线能量将会加剧非晶沉积体的晶化, 而粉末中的Al₅Ni₃Zr₂团簇相状态对Zr₅₅Cu₃₀Al₁₀Ni₅合金沉积层的晶化有重要影响.     

Formaldehyde-sensing characteristics of perovskite La0.68Pb0.32FeO3 nano-materials

La_0.68Pb_0.32FeO₃ ceramic powder with orthogonal perovskite phase was prepared using sol–gel method. The formaldehyde-sensing characteristics for the sample were examined between 40 and 360 °C. The experimental results revealed that the sensor based on the sample La_0.68Pb_0.32FeO₃ shows excellent gas-sensing characteristics to formaldehyde gas and the operating temperature is very low. With increasing concentration of formaldehyde, the resistance of the sensor based on the sample La_0.68Pb_0.32FeO₃ increases. The response and recovery times for the sample to formaldehyde gas are about 25 and 20 s, respectively.     

Al-Ni-Co三元系中(Ni,Co)3Al4的晶体结构——一种由空位控制的新合金相

(Ni,Co)₃Al₄。是Al-Ni-Co三元系中的一种三元相,其均匀存在范围在室温为,55—58.5A/0 Al,26—35A/0 Ni和10-15.5A/0 Co。这个三元相属立方晶系,空间群为O_h¹⁰-Ia3d,每晶胞含112个原子,在室温的点阵常数为α=11.3962?。这个结构是由64个CsCI型基本结构单位堆垛而成的一种超结构。在这64个基本结构单位中,有16个体心位置是有序地空着的,在16(b)的等效位置上构成了16个八面体空位。基本结构单位的角位置16(a)和48(f)都由Al原子占据着,而心位置48(g)则由Ni原子和Co原子无规地占据着。由于空位的存在,原子位置从其原来的CsCl型结构单位位置有所偏离;测定的结果是,x_f=0.010,x_g=0.369。从合金相的存在范围及原子在结构内的分布情况,这个合金相的理想化合式决定为(Ni,Co)₃Al₄,每单胞含16个化合式量。 关键词：     

Magnetic phase transition in (Fe,Mn)65Ni35 alloys

Magnetization measurements on the Fe₆₀Mn₅Ni₃₅ and Fe₅₀Mn₁₅Ni₃₅ alloy samples were carried out in the temperature range 80T300 K and in magnetic fields up to 8 kOe. The Fe₆₀Mn₅Ni₃₅ was found to order ferromagnetically with a Curie temperature, T_c, above 300 K. From the temperature dependence of the spontaneous magnetization, M_s, it was concluded that the magnetic behavior of Fe₆₀Mn₅Ni₃₅ follows Wohlfarth theory of weak itinerant ferromagnet. The Fe₅₀Mn₁₅Ni₃₅ sample exhibits a magnetic phase transition from ferromagnetism to paramagnetism at T_c=242 K. The critical amplitudes and critical exponents (β, γ and δ) have been determined by using Arrott plots, Kouvel–Fisher method and scaling plots of the reduced magnetization and reduced magnetic field. The values of β, γ and δ are discussed and compared with the results obtained for various theoretical models and also with the experimentally determined values for related systems obtained by others.     

Surface atomic imaging of La2CuO4 and superconducting Tl2Ba2Ca2Cu3O10

Surface structures of the high T_c oxide superconductors Tl₂Ba₂Ca₂Cu₃O₁₀ and La₂CuO₄ have been studied by high resolution electron microscopy. In addition to the single atomic layer of La on the (113) surface observed previously, several atomic layers of the C-form of La₂O₃ were found to coat the (001) surfaces of La₂CuO₄. Surface reconstruction with the incorporation of excess Ba on the (110) surface of Tl₂Ba₂Ca₂Cu₃O₁₀ has been observed together with a stepped (11l) surface produced by a combination of the (110) and (001) planes. The (001) surface of Tl₂Ba₂Ca₂Cu₃O₁₀ was also found to terminate with a Ba-O layer. Possible mechanisms for the formation of these surface structures are discussed.     

Anomalous temperature dependence of magnetization in polycrystalline Fe65Ni35 alloy

Magnetization at 0.3 and 140 Hz (0–10 Oe) and magnetic relaxation measurements were carried out in detail in the temperature range between 4.2 and 300 K for a polycrystalline Fe₆₅Ni₃₅ alloy. The typical temperature T_g and the magnetic field H_g which correspond to the anomalous temperature in χ-T curves and inflection field in σ-H curves, respectively, are summarized and a H-T diagram is obtained. A strong magnetic relaxation is observed along the H_g-T line. The temperature dependence of H_g is discussed by the thermal activation of 180° domain wall which is pinned strongly by the antiferromagnetic-like clusters below T_g. It is find that H _g is a linear function of T .     

Magnetic and transport properties of some U3T3X4-compounds (T = Co, Ni, Cu and X = Sb, Sn)

We have prepared and studied a new series of isostructural U₃T₃X₄-compounds with T = Co, Ni, Cu for X = Sb and T = Ni for X = Sn. Ferromagnetism is found for U₃Co₃Sb₄ and U₃Cu₃Sb₄ below 10 and 88 K, respectively. In contrast, no magnetic order was observed down to 1.7 K for the semiconductor U₃Ni₃Sb₄ and the “moderately” heavy-fermion system U₃Ni₃Sb₄.