Co1-xMnx合金电子结构和磁性的理论研究

Co_1-xMn_x合金的磁性强烈地依赖于其结构以及Mn的相对含量.从第一性原理出发,用线性缀加平面波(LAPW)方法,分别计算了x=0.00,0.25,0.50,0.75,1.00的情况下,面心立方(fcc)和体心立方(bcc)结构的Co_1-xMn_x合金的电子结构和基态磁性.随x的增大,fcc结构的Co_1-xMn_x合金的磁性从铁磁性和亚铁磁性变为反铁磁性;bcc结构Co相似文献   

Co1-xMnx合金电子结构和磁性的理论研究

Ｃｏ１－ ｘ Ｍｎｘ 合金的磁性强烈地依赖于其结构以及Ｍｎ 的相对含量．从第一性原理出发,用线性缀加平面波（ＬＡＰＷ） 方法,分别计算了ｘ ＝ ０００ ,０２５ ,０５０ ,０７５ ,１００ 的情况下,面心立方（ｆｃｃ） 和体心立方（ｂｃｃ） 结构的Ｃｏ１－ ｘ Ｍｎ ｘ 合金的电子结构和基态磁性．随ｘ 的增大,ｆｃｃ 结构的Ｃｏ１－ ｘＭｎ ｘ 合金的磁性从铁磁性和亚铁磁性变为反铁磁性;ｂｃｃ 结构Ｃｏ１－ ｘ Ｍｎｘ 合金从铁磁性减弱到亚铁磁性．较好地解释了有关Ｃｏ１ － ｘ Ｍｎ ｘ 合金的结构和磁性关联的实验结果     

退火诱导亚稳态Fe80Cu20合金固溶体的结构相变

利用扩展x射线吸收精细结构和x射线衍射研究了机械合金化制备的体心立方(bcc)的亚稳态Fe80Cu20合金固溶体的结构随退火温度的变化特点.结果表明,在300-873 K温度范围内,随着退火温度的升高,bcc结构物相的晶格常数近于线性降低,这主要是由于Cu原子从bcc结构Fe80Cu20合金固溶体中逐渐偏析出来,生成面心立方(fcc)结构的Cu物相所致.经603 K退火后,Cu原子的平均键长RCu-Cu增加了0.003 nm左右,大约有50%的Cu原子从bcc结构的Fe80Cu20合金固溶体中偏析出来.在773 K退火后,bcc结构Fe80Cu20合金固溶体近于完全相分离,生成了bcc结构的α-Fe与fcc结构的Cu物相.     

Co100-xMnx合金在GaAs(001)表面的生长结构和磁性的实验研究

对Co_100-xMn_x合金在GaAs(001)表面的分子束外延生长、晶体结构和磁学性质进行了研究.结果表明,当0100-xMn_x合金薄膜是体材料中不存在的体心立方(bcc)结构,并且具有较强的铁磁性,当44100-xMn_x合金薄膜最初为bcc结构,随着厚度的增加,逐渐从bcc向面心立方(fcc)结构转化,最后成为完全的fcc结构,薄膜具有较 关键词：     

退火诱导亚稳态Fe80Cu20合金固溶体的结构相变

利用扩展x射线吸收精细结构和x射线衍射研究了机械合金化制备的体心立方(bcc)的亚稳态Fe₈₀Cu₂₀合金固溶体的结构随退火温度的变化特点.结果表明，在300—873 K温度范围内，随着退火温度的升高，bcc结构物相的晶格常数近于线性降低，这主要是由于Cu原子从bcc结构Fe₈₀Cu₂₀合金固溶体中逐渐偏析出来，生成面心立方(fcc)结构的Cu物相所致.经603K退火后，Cu原子的平均键长R_Cu—Cu增加了0.003 nm左右，大约有50%的Cu原子从bcc结构的Fe₈₀Cu₂₀合金固溶体中偏析出来.在773 K退火后，bcc结构Fe_８０Cu₂₀合金固溶体近于完全相分离，生成了bcc结构的α-Fe与fcc结构的Cu物相. 关键词： 扩展x射线吸收精细结构 x射线衍射 ８０Cu₂₀合金')" href="#">Fe_８０Cu₂₀合金 机械合金化     

机械合金化Fe100-xCux体系的X射线吸收精细结构研究

利用X射线吸收精细结构(XAFS)方法研究机械合金化制备的Fe_100-xCu_x(x=0,10,20,40,60,70,80,100,x为原子百分比)合金中Fe和Cu原子的局域环境结构.对于Fe_100-xCu_x(x≥40)二元混合物,球磨160h后,Fe原子的近邻配位结构从bcc转变为fcc,但Cu原子的近邻结构保持其fcc不变.与之相反,在Fe₈₀Cu₂₀和Fe₉₀Cu₁₀(x≤20)合金中,Fe原子的近邻配位保持其bcc结构而Cu原子的近邻配位结构从fcc转变为bcc结构.XAFS结果还表明,fcc结构的Fe_100-xCu_x样品中Fe的无序因子σ(0.0099nm)比bcc结构的Fe_100-xCu_x中的σ(0.0081nm)大得多;并且在机械合金化Fe_100-xCu_x(x≥40)样品中Fe原子的σ(0.0099nm)比其Cu原子的σ(0.0089nm)大.这表明机械合金化Fe_100-xCu_x样品中Fe和Cu原子可以有相同的局域结构环境但不是均匀的过饱和固溶体,而是由Fe富集区和Cu富集区组成的合金.我们提出互扩散和诱导相变机理来解释在球磨过程中Fe_100-xCu_x合金产生从bcc到fcc和从fcc到bcc变化的结构相变 关键词： XAFS 100-xCu_x合金')" href="#">Fe_100-xCu_x合金 机械合金化     

高压下Fe从bcc到hcp结构相变机理的第一性原理计算

采用基于密度泛函理论的第一性原理方法, 分别研究了压力作用下Fe从体心立方 (bcc,α 相) 结构到六角密排(hcp, ε相) 结构相变的两种不同的相变机理: 相变过程中出现亚稳定的面心立方(fcc) 结构(bcc-fcc-hcp) , 以及相变过程中没有出现亚稳定的fcc结构(bcc-hcp) . 计算结果表明: 静水压力条件下, 相变过程中并不会产生亚稳定的fcc结构, 这与最近的原位XRD实验测量结果相一致. 随着压力的增加, fcc-hcp的相变势垒逐渐增加, 压力趋向于阻止Fe从fcc结构到hcp结构的相变. 计算得到了相变过程中原子磁性和结构的详细信息, 分析表明相变过程中涉及复杂的磁性转变, 并且讨论了原子磁性对结构转变影响的物理机理. 此外, 对分子动力学模拟中产生亚稳定的fcc结构的原因也进行了讨论. 关键词： 相变机理 静水压力 第一性原理 铁     

外压下ZrN结构相变的第一性原理研究

利用基于密度泛函理论的赝势平面波方法,研究了面心立方(fcc)和体心立方(bcc)结构ZrN的平衡态性质以及不同压力下的弹性性质,计算了fcc和bcc结构ZrN的焓-压关系,讨论了其相对稳定性。通过对总能、焓-压关系、弹性性质以及声子色散关系的分析,推测fcc结构到bcc结构的相变发生在205~235GPa之间。     

XAFS和XRD研究高能球磨对Fe70Cu30合金结构的影响

利用XRD和XAFS方法研究机械合金化Fe70Cu30二元金属合金随球磨时间的结构变化.XRD结果表明,球磨2 h后,部分金属Fe与Cu生成Fe-Cu合金;球磨20h后,金属Fe与Cu已完全合金化生成Fe-Cu合金,并只在2θ=44°处出现一个宽化的弱衍射峰,认为是在球磨20h后的Fe70Cu30合金中共存着fcc和bcc结构的Fe-Cu合金相.XAFS结果进一步表明,在球磨的初始阶段(2h),fcc结构的Cu颗粒的晶格产生较大的畸变,其无序度σ(σ＝σT+σS)为0.0190nm.球磨5h后,部分fcc结构的Cu原子进入了无序度相对较小的bcc结构的α-Fe相,导致Cu原子的平均无序度σ降为0.0108 nm.球磨10h后,样品中很大比例的Fe原子处于fcc结构的Fe-Cu合金相,其无序度为σ=0.0119 nm;而大部分Cu原子依然保持fcc结构,无序度为σ=0.0110 nm.这是由于扩散到bcc结构α-Fe相的Cu原子超过某一浓度后(约30%-40%),Cu原子能诱导其产生fcc结构相变所致.球磨时间增加到20h,样品中Cu原子和Fe原子在fcc和bcc相的比例与球磨10h基本相同,生成的Fe-Cu合金混合相的组成和结构分别近似于bcc结构的Fe80Cu20和fcc结构的Fe60Cu40.     

(Fe1-xNix)2P电子结构与磁学特性的X射线近边吸收谱研究

利用X射线近边吸收谱对Fe₂P,Ni₂P及其掺杂物(Fe_1-xNi_x)₂P(x=01,025,05)中Fe,Ni,P的K边进行了研究.结合多重散射理论近边计算,讨论了金属原子不同位置格点3f,3g对近边谱特征的贡献,得出当Ni原子取代Fe原子时将优先占据Fe(3f)格点位置;根据第一性原理对能态的计算发现,不考虑磁性时不同格点P的pDOS未占据态电子结构与P-K近边吸收谱实验相符合;与考虑铁磁性Fe₂P 的DOS相比较后结果显示Fe₂P的磁性主要来源于Fe(3g)格点,铁磁性Ni₂P计算的Ni不同格点原子磁矩均接近于0,与它一般显顺磁性结论相一致. 关键词： X射线近边吸收谱 电子结构 多重散射理论 态密度     

Fe-Al系统磁性及其压力效应

采用紧束缚线性muffin-tin轨道方法,研究了Fe-Al系统的磁性与Al组分的关系及其压力效应. bcc Fe-Al合金的铁磁磁矩随Al组分增大而单调减小,且会出现Al组分引起的铁磁—顺磁相变. bcc Fe-Al合金的铁磁磁矩随体积压缩单调减小,但与γ-Fe及某些fcc铁基合金不同的是bcc Fe-Al合金不会出现压力诱导的铁磁—顺磁相变.计算结果与实验符合. 关键词：     

Magnetic properties of thin epitaxial films investigated by spin-polarized photoemission

The surface sensitivity of the spin-polarized photoemission experiment was exploited to study two-dimensional magnetism. The magnetization of thin films of Fe, Co, and V in the monolayer (ML) range, grown on Cu(001) and Ag(001) single crystals, was measured as a function of perpendicularly applied field and temperature. Bcc Fe films and fcc Fe and Co films exhibit ferromagnetism down to the single monolayer range, while no evidence for ferromagnetism is found for V on Ag(001). All Co films are magnetized in plane and have a Curie temperature far above room temperature. A thickness dependence of the anisotropy and Curie temperature is observed for the two phases of Fe. Remanent magnetization perpendicular to the surface is found at 30 K for fcc Fe films thicker than 2 ML and for bcc Fe between 3 and 4 ML. The magnetic effects caused by coating and by interdiffusion are discussed in the light of measurements of Cu/Fe/Cu sandwiches and of overlayers obtained by simultaneous evaporation of Fe and Cu. The fcc Fe films are shown to be suitable for thermomagnetic writing.     

On the stability of bcc Co in Co/Fe superlattices an NMR and XRD study

While RHEED observations show that 10 to 11 As is the stability limit for an open bcc Co layer when grown on an Fe substrate, our XRD and NMR studies have shown that, in MBE grown Co/Fe superlattices, cobalt can be stabilised in a bcc structure up to a critical Co thickness of 21 Ås. In order to understand this apparent discrepancy, NMR experiments have been carried out in Co_x/Fe_y multilayers with thickness varying in the range 5 Å < x < 42 Å and 24 Å < y < 60 Å, grown on GaAs (1 1 0) as well as on MgO (1 0 0) substrates. The analysis of the chemical short range order by NMR concludes that the larger bcc Co thickness observed in superlattices results from the formation of a rather homogeneous CoFe_20% bcc alloy which contains the supplementary 10–11 As of Co and which coexists with pure Co grains. The concentration of about 20% Fe in the alloyed part of the Co layer happens to be close to the stability limit for a bcc structure in the equilibrium phase diagram of bulk CoFe alloys. However, while a mixture of bcc and fcc phases is observed in bulk alloys, the bcc structure is preserved in all phases under the MBE growth conditions and below the critical thickness. Above the critical thickness amixture of bcc Co, bcc CoFe and hcp Co is observed.     

Structural and magnetic phase formation in nanophase brass—iron electron compounds

Starting with Cu0.65Zn0.35 with an e/a ratio of 1.35 we studied the phase formation in nanophase (Cu_0.65Zn_0.35)_1?x Fe _x alloys in the concentration range 0.1 ≤x ≤0.7 to see the effect of altering the electron concentration. The evolution of bcc phase from the fcc phase as a function of Fe concentration was investigated by Mössbauer spectroscopy and X-ray diffraction. The grain size, lattice parameters, and average hyperfine magnetic field distributions were estimated for the nanophase alloys. The fcc phase was observed to persist up to 40 atomic per cent Fe substitutions, a mixed (fcc + bcc) phase region up to 70 atomic per cent Fe and bcc phase beyond 70 atomic per cent Fe. The magnetic state of the alloys changed from nonmagnetic forx ≤0.3 to magnetically ordered state at room temperature forx ≤0.33, which lies in the fcc phase region. The fcc phase alloys of Fe with non-magnetic metals have very low magnetic transition temperatures. However, in this system the room temperature state is unusually magnetic     

57Fe Mössbauer effect studies on the magnetism of iron-rich bcc,fcc and hcp phases of Fe100−c Mn c

Iron-rich Fe_100?c Mn _c -alloys (0<c _Mn<35 at%) are found in three different phase structures depending on manganese concentration: bcc, fcc and hcp. Mössbauer effect studies on these phases reveal different magnetic properties: ferromagnetism, antiferromagnetism and paramagnetism. The evaluation of poorly resolved Mössbauer spectra of a sample with FeNi-Invar analogous composition (c _Mn=35%) and coexisting fcc and hcp phases was possible with the help of the Afanas'ev-Tsymbal sharpening method introduced recently [2,3].     

Ball milling of Fe40Ni40P20-xSix (x = 6, 10 and 14): production and characterization

Progress in the ball milling amorphization of elemental powders with the overall composition Fe₄₀Ni₄₀P_{20 ? x}Si_x (X = 6, 10 and 14) and thermally induced crystallization of obtained alloys were characterized by differential scanning calorimetry, X-ray diffraction and transmission Mössbauer spectroscopy (TMS). Diffusion of Si into Fe and Ni alloys promotes the formation of the amorphous phase, via previous formation of (Fe, Ni) phosphides. After milling for 32–64 h, most of the powders are amorphous but bcc Fe(Si) crystallites remain (about 5% in volume). TMS results indicate that homogenization of the amorphous phase occurs by interdiffusion of Ni and Fe in Fe(Si,P)-rich and Ni(Si,P)-rich zones respectively. Annealing induces structural relaxation of stresses induced by milling, growth of bcc Fe(Si) crystallites, precipitation of bcc Fe(Si) and fcc Ni–Fe, and minor phases of Ni-rich silicides and (Fe, Ni) phosphides. The main ferromagnetic phase is bcc Fe(Si) for Fe₄₀Ni₄₀P₁₀Si₁₀ powders obtained after milling for 32 h. However, it is fcc Fe–Ni for the same alloy after milling for 64 h. In the later powders, as well as for alloys with x = 6 and 14 milled for 32 h, the fcc Fe–Ni shows the Invar magnetic collapse.     

New phases and chemical short range order in co-deposited CoFe thin films with bcc structure: an NMR study

A ⁵⁹Co NMR study has been carried out on several series of co-evaporated Co₁-_xFe_x thin-film alloys prepared on MgO (001), GaAs (100), and GaAs (110) substrates at deposition temperatures between 175°C and 500°C. The sample thicknesses varied between 100 Å and 1000 Å and the alloy concentrations were in the range 0:1 < x < 0:3. X-ray diffraction and NMR show that the stability limits of the bcc phase in CoFe alloys is shifted from the x = 0:25 observed in the bulk alloys down to about x = 0:11 in thin films. For x = 0:27 and at the deposition temperature of 500°C, a new ordered phase has been stabilised where Co has two Fe atoms only in its first coordination shell. Other samples, grown at lower temperatures, also exhibit an exotic chemical short range order (CSRO) where Co coordinations with zero and two Fe neighbours dominate. A mixture of bcc Co (and not fcc Co as in the bulk alloys) and unknown ordered bcc intermetallics can account for the observed CSRO. Theoretical ground-state phases for the bcc lattice are considered in order to explain the observations.