掺杂对Ni51.5 Mn25 Ga23.5相变行为和磁性的影响

通过往母合金Ni51.5Mn25Ga23.5掺入7种ⅣA,ⅤA和ⅥA过渡族元素得到系列掺杂合金Ni51.5Mn23M2Ga23.5.M为掺杂元素.实验结果表明,掺杂效应一般引起马氏体相变温度的下降,其中,W的掺杂是7种元素中唯一使相变温度升高的特例,且出现了中间马氏体相变.同时,在价电子浓度不变的情况下,相变更敏感于原子的尺度效应.实验发现,Ti,Zr,Hf,V四种非磁性元素的掺杂使Mn原子磁矩减小,而Nb,Ta,W三种非磁性元素的掺杂却可以明显地增大Mn原子的磁矩.在考察掺杂效应时,不能忽略马氏体相变引起的晶格变化对材料磁性的影响.     

Si掺杂的铁磁形状记忆合金Co50Ni21Ga29Six的物性研究

成功生长了Co₅₀Ni₂₁Ga₂₉:Si(x=1,2)单晶样品,对其磁性,马氏体相变及其相关性质进行了细致的测量.发现掺Si成分的单晶具有非常迅速的马氏体相变行为、2.5％的大相变应变、大于100 ppm的磁感生应变和4.5％的相变电阻.进一步研究指出,在CoNiGa合金中掺入适量Si元素,能够降低材料的马氏体相变温度,减小相变热滞后,提高材料的居里温度,并使得磁性原子的磁矩有所降低.尤其重要的是Si元素的添加能够增大材料马氏体的磁晶各向异性能,改善马氏体变体的迁移特性,从而获得更大的磁感生应变. 关键词： 铁磁形状记忆合金 Heusler合金 50Ni₂₁Ga₂₉Si_x')" href="#">Co₅₀Ni₂₁Ga₂₉Si_x     

熔体快淬对Ni-Mn-Ga合金马氏体相变特征及应变的影响

用真空快淬炉制备了名义成分为Ni₅₀Mn₂₇Ga₂₃，淬速 分别为2，4，8m/s的快淬态试样，并将部分试样热处理.研究结果表明，与铸态相比，快淬态试样马氏体相 变温度、居里温度均有所降低，经热处理后，降低的马氏体温度和居里温度会提高.快淬合 金与铸态合金相比更容易获得单相的Ni₂MnGa结构，并能使合金主衍射峰从（22 0）转向（ 400），形成织构，热处理后织构消失.快淬工艺对相变应变和磁致应变的影响表现出复杂性 ，研究发现获得织构的快淬带具有较浇铸态试样更大的相变应变和磁致应变. 关键词： 50Mn₂₇Ga₂₃')" href="#">Ni₅₀Mn₂₇Ga₂₃ 快淬 马氏体相变 应变     

哈斯勒合金Ni50Mn35In15的马氏体相变及其磁热效应

利用电弧炉熔炼了Ni₅₀Mn₃₅In₁₅多晶样品,根据磁性测量对其马氏体相变和磁热效应进行了系统研究.结果表明,随着温度的降低,样品在室温附近先后发生了二级磁相变与一级结构相变特征的马氏体相变,导致它的磁化强度产生突变. 同时通过低温下的磁滞回线的测量发现样品存在交换偏置行为,表明低温下马氏体相中铁磁和反铁磁共存. 此外,根据Maxwell方程,计算了样品在马氏体相变温度附近的磁熵变,当温度为309K,磁场改变5 T时,样品的磁熵变可达22.3J/kgK. 关键词： 哈斯勒合金 50Mn₃₅In₁₅')" href="#">Ni₅₀Mn₃₅In₁₅ 马氏体相变 磁热效应     

Ni53.2Mn22.6Ga24.2单晶的两步热弹性马氏体相变及其应力应变特性

对具有两步完全热弹性的Ni_53.2Mn_22.6Ga_24.2单晶的物性采用多种测量手段进行了表征,特别研究了不同温度下的应力-应变特性.研究表明,热诱发的中间马氏体相变应变远大于马氏体相变应变.在较低的形变温度下,沿单晶母相［001］方向的压应力诱发的是两步马氏体相变,材料表现出赝弹性;在较高的形变温度下,只能观察到一步马氏体相变,材料展现出完全超弹性特性.此外,利用热力学理论分别计算了诱发马氏体相变和中间马氏体相变的临界应力与形变温度的关系,与实验测量得到的结果相符. 关键词： 马氏体相变 形状记忆效应 应变 超弹性     

哈斯勒合金Ni-Mn-Ga的马氏体相变和磁增强双向形状记忆效应

通过研究铁磁性金属间化合物Ni_2+xMn_1-xGa(x=-0.1,0,0.08,0.13,0.18,0.2)和Ni_2-xMn_1+x/2Ga_1+x/2(x=-0.1,0,0.04,0.06,0.1)两个系列多晶样品的交流磁化率随温度的变化行为,得到了化合物在不同组分下的马氏体相变温度TM和居里温度T_C.发现随着Ni成分的增加,前者的马氏体相变温度T_m增加,而居里温度T_C降低,后者的马氏体相变温度T_m和居里温度T_C均是先增大后减小.报道了T_m在室温附近的单晶样品Ni₅₂Mn₂₄Ga₂₄的磁场增强双向形状记忆效应.发现伴随着马氏体相变,样品在[001]方向可产生1.2%的收缩.如果在该方向施加1.2T的偏磁场可以使该应变值增大到4.0%.而垂直于[001]方向施加1.2T的偏磁场时,在[001]方向产生1.6%的膨胀.阐明了产生大应变的原因并非相界移动,而是单晶的杂散内应力小和外加磁场通过孪晶界移动使马氏体变体重组的共同结果. 关键词： 形状记忆效应 马氏体相变 2MnGa')" href="#">Ni₂MnGa     

Ni52Mn24Ga24单晶中取向内应力的热动力学计算

测量了Ni₅₂Mn₂₄Ga₂₄单晶样品在磁场加载和未加载情 况下马氏体相变时的相变应变.分析结果表明：用提拉法生长单晶时在晶体内部引入了单一取向的内应力，该取向内应力可诱导马氏体变体择优取向，从而导致马氏体相变时产生大的相变应变.从理论上计算了该内应力的大小.另外，对样品在马氏体态单纯磁诱导应变的热动力学研究，表明取向内应力在马氏体态依然存在. 关键词： 马氏体相变 磁感生应变 内应力     

Fe和Co对Ni2MnGa合金(110)马氏体孪晶界面电子结构的影响

利用密度泛函理论研究了Fe，Co两种合金元素对Ni₂MnGa合金(110)马氏体孪晶界面电子结构的影响. 分别从界面能、偏聚能、磁矩、键序和电子态密度等角度对合金元素在界面处的掺杂效应进行了分析和比较. 计算结果表明，在对界面的钉扎作用上，Co的界面掺杂效应较Fe的掺杂效应强；对于界面磁性的影响，Fe掺杂对界面磁结构的作用比Co掺杂显著. 关键词： 密度泛函理论 孪晶界面 掺杂效应 马氏体     

四元Heusler合金NiMnFeGa中Fe原子的磁性贡献

用熔炼和甩带的方法制备了组分为Ni₅₀Fe_xMn_25-xGa ₂₅(x=0—25) 的系列样品.x射线衍射实验结果表明，当Fe取代Mn的含量x＜17时，用熔炼和甩带的方法均 能合成高度有序的L2₁结构的Heusler相.而当x＞17时，普通熔炼方法只能得到 低有序度的 γ相，只有采用甩带急冷的方法才能获得高度有序的纯L2₁结构的化合物.根据 交流磁化率 和分子磁矩的测试结果，初步分析了Fe原子对化合物磁性的贡献，认为Fe原子占据了Mn原子 的位置后，具有高于一般含铁合金的原子磁矩，可达2.55—3.55μ_B. 关键词： Heusler合金 50Fe_xMn_25-xGa_{25')" href="#">Ni50FexMn25-xGa25}     

Fe和Co元素在铁磁性形状记忆合金Mn50Ni25－xFe(Co)xGa25中的作用

为了进一步改善材料的性能和探索新的材料，将Mn₂NiGa合金中的Ni元素分别用Fe和Co替代，制备了Mn₅₀Ni_25-xFe(Co)_xGa₂₅系列合金. 研究了Fe和Co元素对Mn₂NiGa合金的结构、马氏体相变行为、磁性和机械性能等方面的影响. 关键词： 铁磁形状记忆合金 Heusler合金 50Ni_25-xFe(Co)_xGa₂₅')" href="#">Mn₅₀Ni_25-xFe(Co)_xGa₂₅     

Strain effects on phase transitions in transition metal dichalcogenides

We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX₂ (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X=S or Se), and their strain-induced phase transitions. We evaluate the relative stability and the activation barrier between the octahedral-T and the trigonal-H phases of each MX₂. It is found that the equilibrium and phase transition characteristics of MX₂ can be classified by the group to which its metal element M belongs in the periodic table. MX₂ with M in the group 4 (Ti, Zr, or Hf), forms an octahedral-T phase, while that with an M in the group 6 (Cr, Mo, or W) does a trigonal-H phase. On the other hand, MX₂ with M in the group 5 (V, Nb, or Ta), which is in-between the groups 4 and 6, may form either phase with a similar stability. It is also found that their electronic structures are strongly correlated to the structural configurations: mostly metallic in the T phase, while semiconducting in the H phase, although there are some exceptions. We also explore the effects of an applied stress and find for some MX₂ materials that the resultant strain, either tensile or compressive, may induce a structural phase transition by reducing the transition energy barrier, which is, in some cases, accompanied by its metal-insulator transition.     

Elastic properties, thermal expansion coefficients and electronic structures of Ti0.75X0.25C carbides

Elastic properties, thermal expansion coefficients and electronic structures of Ti_0.75X_0.25C carbides (X=W, Mo, Ta, Nb, V, Hf, Zr, Cr and Al) were systematically investigated using ab initio density functional theory (DFT) calculations. The calculated elastic moduli, electronic structures and thermal expansion coefficients α(T) of pure TiC are in good agreement with experimental data and other DFT calculations. Based on a phenomenological formula, the trends of elastic properties and ductile/brittle behavior of Ti_0.75X_0.25C were analyzed. It was found that alloying elements W, Mo, Ta, Nb, V and Hf can increase elastic moduli, while Zr, Cr and Al reduce moduli. The nearly free electron model and Debye approximation were applied in the evaluation of α(T). The anharmonic effect was taken into account by including volume-dependent elastic moduli and Debye temperature. Results show that alloying additions of 3d V, 4d Zr and Mo slightly reduce α(T), while 3d Cr increases α(T), Al, 4d Nb, 5d Hf and W almost keep α(T) unchanged in Ti_0.75X_0.25C at high temperatures. The electronic structures of Ti_0.75X_0.25C were calculated and analyzed, and the electronic density of states was used to interpret variations of elastic properties and ductile/brittle behavior induced by alloying additions.     

Zur Zustandsdichte der Übergangsmetalle

X-ray isochromats of the bcc transition metals Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W have been measured with high resolution and under comparable conditions. These curves show, that the rigid-band-model is valid for these metals within one row of the periodic table. The width of the conduction band grows from the 3d- to the 5d-row. These results of the isochromat measurements are compared with conclusions about the density of states at the Fermi level, calculated from values of the electronic specific heat, magnetic susceptibility, and superconducting transition temperature. A comparison with theoretical band calculation shows, that a lowered value of the exchange term in the potential would bring into better agreement the widths of the conduction band, taken from calculation and from isochromat measurements.     

MO2,M2O5和MO3氧化物对锂硼酸盐玻璃离子导电性的影响

本工作测量了45Li₂O·50B₂O₃·5M_mO_n(M=Al,Ti,Zr,P,V,Nb,Ta,Cr,Mo,W)玻璃的总电导率和电子电导率,以Raman光谱研究了玻璃结构,依据作为锂离子定域体的阴离子团的性质讨论了MO₂,M₂O₃和MO₃氧化物对玻璃离子导电性的影响。 关键词：     

Ta对C—15相V2Hf和V2(Zr0.5Hf0.5)系列声子性能的影响

本文用中子飞行时间方法对C-15相的超导材料V₂Hf,V₂Ta和V₂Hf_0.8Ta_0.2以及V₂Zr_0.5。Hf_0.5和V₂Zr_0.5Hf_0.33Ta_0.17的热中子非弹性散射谱作了测量,并计算出相对的广义声子态密度。结果与早先发表的Nb对C-15相V₂Zr和V₂(Hf_0.5Zr_0.5)系列声子性能的影响一致:声子频率随超导转变温度T_c增加而软化,随T_c减小而硬化。这表明,对于此类材料弹性软化在一定程度上对提高T_c起了作用。结果还进一步表明V₂Zr或V₂Hf与V₂(Zr_0.5Hf_0.5)之间有着质的差别,V₂Hf加Ta后,T_c增加,声子频率软化,而V₂(Zr_0.5Hf_0.5)加Ta后,T_c减小,声子频率则略有硬化。这与V₂Zr和V₂(Hf_0.5Zr_0.5)加Nb的结果是一致的。此结果可以用角动量分波表象的能带论方法分析电-声耦合相互作用得出的杂化理论来定性解释。 关键词：     

Interaction of oxygen and nitrogen with clean transition metal surfaces

The interaction of O and N with evaporated films of Ti, Zr, Hf, V, Nb, Ta, Mo, W, Re, Fe, Ni, Cu, and Ag has been analysed in the range 10^?3 to 10^?10 mbar and 77 to 370 K with respect to the processes prevailing in various metal-gas systems. The shape of typical energy-reaction path diagrams estimated from thermodynamical data and from the dependence of the sticking probability on pressure, temperature, and coverage provide a suitable framework for a systematic characterization of the surface reactions observed.     

Magnetic hyperfine fields in the Heusler alloys Co2 YZ (Y=Sc,Ti, Hf,V, Nb; Z=Al,Ga, Si,Ge, Sn)

The magnetic hyperfine field acting on Ta at the non-magnetic transition element site has been investigated in the Heusler alloys Co₂(Sc, Hf, V)Sn, Co₂ScGa, Co₂(V, Nb)Al and Co₂Ti(Si, Ge) by TDPAC measurements utilizing the 133–482 keV gamma-gamma cascade in¹⁸¹Ta following the ^– decay of¹⁸¹Hf. An important conclusion is that the reduced mhf either on the non-magnetic transition element site or on the s-p element site depends mainly on the chemical nature of the non-magnetic transition element rather than any other factor, e.g. the local moment _Co of the alloy.Supported by a fellowship from CNPq.Supported by a fellowship from FAPESP.     

Heats of formation of interstitial compounds and their alloys

The bonding of compounds of the form RY in the NaCl structure is predominantly ionic, as shown by spectroscopic studies of charge transfer. A formula for the heats of formation of these compounds (R=Ti, Zr, Hf, V, Nb, Ta and Y=C, N, O) is constructed based on a modification of Pauling's electronegativity table. The formula yields good agreement with experiment, and is refined to yield more accurate values of the R electronegativities. The heat of formation of NbN is anomalously small, and this may be correlated with its high superconducting transition temperature. Miscibility gaps in the alloy systems R′_xR″_1?xC are discussed.     

Superatomic properties of transition-metal-doped tetrahexahedral lithium clusters: TM@Li14

ABSTRACT

The lowest energy structure of Li₁₅ cluster is a capped double centred square antiprism sharing a square face. Interestingly, when a lithium atom is substituted by a transition-metal atom TM (TM?=?Sc, Ti, V, Y, Zr, Nb, Hf, Ta and W), the lowest energy structure is found to be cage-like with a D_6d symmetry, where the outer cage is composed by fourteen lithium atoms with an endohedral transition-metal atom. The unique structures are confirmed by CALYSPO structure prediction method code and density-functional theory calculations. Superatomic properties are confirmed in all the D_6d clusters. Energy calculations predict that they are very stable, and their stability is further enhanced by the large gaps of the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO–LUMO gaps). Our findings offer potential applications in building blocks for assembling materials with superatoms.     

The first principle study of magnetic properties of Mn2WSn,Fe2YSn (Y=Ti,V), Co2YSn (Y=Ti,Zr, Hf,V, Mn) and Ni2YSn (Y=Ti,Zr, Hf,V, Mn) heusler alloys

The spin polarized electronic band structures, density of states (DOS) and magnetic properties of Mn₂WSn, Fe₂YSn (Y=Ti, V), Co₂YSn (Y=Ti, Zr, Hf, V, Mn) and Ni₂YSn (Y=Ti, Zr, Hf, V, Mn) huesler compounds are reported. The calculations are performed by using full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory. The magnetic trend in these compounds is studied using values of magnetic moments, exchange interaction and calculated band gap. The results reveal that Mn₂WSn and Ni₂VSn show 100% spin polarization, Co₂YSn (Y=Ti, Zr, Hf, Mn), Fe₂YSn (Y=Ti, V), and Ni₂MnSn exhibit metallic nature and Ni₂YSn (Y=Ti, Zr, Hf) and Co₂VSn show semi-conducting behavior.