Effect of Co on magnetic property and phase stability of Ni-Mn-Ga ferromagnetic shape memory alloys:A first-principles study

The effect of Co content on magnetic property and phase stability of Ni50-xMn25Ga25Cox ferromagnetic shape memory alloys has been investigated using first-principles calculations. The total energy difference between paramagnetic and ferromagnetic state of austenite plays an important role in the magnetic transition. The high Curie temperature can be attributed to the stronger Co-Mn exchange interaction as compared to the Ni-Mn one. The phase stability of Niso-xMn25Ga25Cox austenite increases with increasing Co content, which is discussed based on the electronic structure.

Effect of neodymium and yttrium addition on microstructure and DC soft magnetic property of dual-phase FeCoNi(CuAl)_(0.8)high-entropy alloy

The correlation between the microstructure and soft magnetic properties under the direct current(DC)mode of dual-phase FeCoNi(CuAl)_(0.8)RE_(0.05)(RE=Nd,Y)high-entropy alloys(HEAs)was investigated.Xray diffraction(XRD)and electron backscattered diffraction(EBSD)results show that all samples consist of face-centered cubic(FCC)and body-centered cubic(BCC)phases.In comparison to the volume fraction of BCC phase of the RE-free HEA(25.3%),Nd and Y additions dramatically increase it to 42.0%and 43.3%,which leads to an increase of the saturation magnetization.RE addition reduces the average grain size from 7.26 wm of the RE-free HEA to 5.42μm of RE=Nd HEA and 4.88μm of RE=Y HEA.Stripe magnetic domain structure is observed in both FCC and BCC phases in the RE-free and RE-containing HEAs.The additives of Nd and Y both decrease the stripe pattern width in FCC and BCC phases.The refined structure and finely spaced stripe domain by RE addition can decrease the remanence.Compared with the RE-free HEA,RE addition can effectively enhance the DC soft magnetic property by decreasing the remanence,the coercivity,and the hysteresis loss.

Structure and magnetic properties of mechanically alloyed Tb_(0.2)Pr_(0.8)(Fe_(0.4)Co_(0.6))_(1.93) and magnetostriction of its epoxy composite

The C15 Laves phase with composition Tb0.2Pr0.8（Fe0.4Co0.6）1.93 was synthesized by mechanical alloying （MA） and subsequent annealing process. The structure and magnetic properties of Tb0.2Pr0.8（Fe0.4Co0.6）1.93 were investigated by means of X-ray diffraction （XRD）, a vibrating sample magnetometer, and a standard strain technique. The effect of annealing on the structure and magnetic properties was studied. The analysis of XRD shows that the high Pr-content Tb0.2Pr0.8（Fe0.4Co0.6）1.93 alloy with the single phase of MgCu2-type structure can be successfully synthesized by MA method. The sample annealed at 450℃ is found to have a coercivity of 196 kA/m at room temperature. An epoxy/Tb0.2Pr0.8（Fe0.4Co0.6）1.93 composite was produced by a cold isostatic pressing technique. A large magnetostriction of 400 ppm, at an applied magnetic field of 800 kA/m, was found for the composite. The epoxy-bonded Tb0.2Pr0.8（Fe0.4Co0.6）1.93 composite combines a high magnetostriction with a significant coercivitv, which is a oromising magnetostrictive material.

Structure and electrochemical properties of hypo-stoichiometric hydro-gen storage alloys prepared by twin-roller rapid quenching process

The stoichiometric alloy MlB5.0 and the hypo-stoichiometric alloy MlB4.85 were prepared by twin-roller rapid quenching process, and their structure and electrochemical properties were studied. The results of XRD show that both of the alloys have a typical single-phase hexagonal CaCus-type structure. The cell volume of the hylpo-stoichiometric alloy M1B4.85 is slightly larger than that of the stoichiometric alloy M1B5.0, although its lattice constant cla is smaller. Under 2 C discharging rate, i.e. 640 mA/g, the M1B4.85 has a discharge capacity of 320 mAh/g, which is higher than that of the M1Bs.o, 312 mAh/g. Nevertheless, the capacities of the M1B4.85 and the M1Bs.o decline 24.7% and 20.2% after 400 cycles, respectively. The relationship of electrochemical performances of the alloys with their structures is discussed.

Structure and Magnetic Properties of Fe_(76.5)Si_(13.5)B_9Cu_1 Alloy with Nanoscale Grain Size

The structure and magnetic properties of Fe76.5Si13.5B9Cu1 alloys with a nanocrystalline (NC) bcc Fe(Si) phase trom about 23 to 46 nm in diameter, which were first formed into amorphous ribbons and then annealed at various temperatures between 703 and 773 K, have been investigated. At annealing temperatures from 703 to 748 K, the single NC bcc(Si) phase is obtained in the crystallized alloys. The grain size and the Si-content in the NC bcc Fe(Si) phase for the alloys annealed at different temperatures are presented. The soft magnetic properties and the saturation magnetostriction for the alloys with the NC bcc Fe(Si) phase are also measured. The results show that, the saturation magnetizotion and the permeability are improved for the alloys with only the NC bcc Fe(Si) phase and become better with decreasing of the NC bcc phase size, and the saturation magnetostriction declines for the alloys with increasing Si-content in the NC bcc Fe(Si) phase.

A density functional theory study of the electronic structures and magnetic properties of Fe_((1-x))Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes

Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe（1-x）Cox alloy nanowires encapsulated inside zigzag （10,0） carbon nanotubes （CNTs） are investigated systematically using firstprinciple density functional theory calculations. For the fully relaxed Fe（1-x）Cox/CNT structures, all the C atoms relax outwards, and thus the diameters of the CNTs are slightly increased. Formation energy analysis shows that the combining processes of all Fe（1-x）Cox/CNT systems are exothermic, and therefore the Fe（1-x）Cox alloy nanowires can be encapsulated into semiconducting zigzag （10,0） CNTs and form stable hybrid structures. The charges are transferred from the Fe（1-x）Cos nanowires to the more electronegative CNTs, and the Fe-C/Co-C bonds formed have polar covalent bond characteristics. Both the spin polarization and total magnetic moment of the Fe（1-x）Cox/CNT system are smaller than those of the corresponding freestanding Fe（1-x）Cox nanowire, and the magnetic moment of the Fe（1-x）Cox/CNT system decreases monotonously with increasing Co concentration, but the Fe（1-x）Cox/CNT systems still have a large magnetic moment, implying that they can be utilized in high-density magnetic recording devices.

Effect of Dy on Structure and Magnetic Properties of CoPt Alloys

The effects of Dy on the microstructure and magnetic properties of DyxCo50-xPt50 alloys were investigated. The XRD results indicate that all the alloys homogenized at 1000 ℃ contain only a single A 1 （fcc） phase, while the alloys annealed at 675℃ consist of a hard-magnetic face-eentered-tetragonal （fct） phase and a magnetically soft face-centered-cube （fcc） phase. Maximum values for the coercivity and remanence ratio mr were achieved in DY0.4Co49.6Pt50 alloys annealed at 675 ℃ for 80 min. For the series of Dy Co50-xPt50 alloys annealed at 675 ℃ for 60 min, H decreases monotonically with increasing Dy concentration, but mr is first enhanced and then weakened,

Surface Structure and High-frequency Magnetic Properties of the Amorphous [Co_(0.94-x)Fe_(0.06)(MoMn)_x]_(77)(SiB)_(23) Alloys

The relationship between the high-frequency magnetic properties and surface structure of the amorphous [Co_(0.94-x)Fe_(0.06)(MnMo)_x]_(77)(SiB)_(23) alloys annealed at 400-500℃ then control-cooled was investigated using XRD,TEM and XPS techniques.The results have shown that the high-frequency losses of the present alloys ob- viously reduced after suitable treatment.A crystalline layer with ultrafine grains of γ-Co formed on the surface of the amorphous ribbons.The size of the grains is 10-20 nm.The thickness of the layer is less than 0.1 μm.The sur- face of the crystalline layer is covered with an extremely thin oxide film which is very uniform and dense with thickness of less than 30 nm,the size of grains of the oxide is less than 10 nm.These ultrafine grains and the dense oxide film effectively refine the magnetic domains and increase the resistance of the layers of the magnetic core,consequently the losses at high frequency are fairly reduced.

Microstructure characteristics and effect of grain orientation on magnetic properties of Fe_(63)Co_(32)Gd_5 alloy ribbons

By using the melt spinning techniques, the Fe63Co32Gd5 alloy ribbons with 15-50 m in thickness and 3-7 mm in width were prepared at the wheel speeds of 15, 20, 25 and 35 m/s. The rapid solidification microstructures were characterized by three layers, the middle layer of which reaches 80% thickness and forms the column grain of(Fe,Co) solid with Gd solution. Grain refinement takes place with the increase of the wheel speed. And after 0.5 h heat treatment at 823 K, the ribbon thickness becomes larger and the middle layer of column grain is very orderly perpendicular to the ribbon plane. The coercivity of quenched and annealed Fe63Co32Gd5 ribbons both have the inflection point at the wheel speed of 20 m/s, and the tendency is declining. The heat treatment processing makes the coercivity become lower by improving the order of(Fe,Co)17Gd2 compound. The saturation magnetization of quenched ribbons increases with the enhancement of wheel speed, whereas that of annealed ones decreases firstly and then increases. The minimum coercivity is 5.30×103 A/m and the maximum saturation magnetization is 163.62 A·m2/kg, which is obtained in the conditions of the wheel speed of 35 m/s and 0.5 h heat treatment at the temperature of 823 K.

Dependence of Structure and Magnetic Properties on Annealing Temperature in Fe(72.5)Cu1Nb2V2Si(13.5)B9 Alloy

The magnetic properties of Fe_(72.5)Cu_1Nb_2V_2Si_(13.5)B_9 alloy are investigated from an amorphous to a nanocrystalline and complete crystalline state. The sample annealed at 550℃ for 0.5 h shows a homogeneous nanocrystalline structure and presents excellent soft magnetic properties. When the specimens were annealed at a temperature above 600℃, the magnetic properties are obviously deteriorated because the grain size grows up, exceeding the exchange length.

Microstructures and properties of rapidly solidified Cu90Zr10-xAlx alloys

Cu_(90)Zr_(10-x)Al_x(x=1, 3, 5, 7, 9; at.%) alloy rods were synthesized based on rapid solidification method. The structure, distribution of elements, mechanical properties and electrical conductivity of the Cu-based alloy samples were studied using X-ray diffraction(XRD), scanning electron microscope(SEM), electro-probe micro-analyzer(EPMA), uniaxial compression test and four-probe technique. The as-cast Cu_(90)Zr_(10-x)Al_x(x=1, 3, 5; at.%) alloy rods with a diameter of 2 mm exhibit good mechanical properties and electrical conductivity, i.e., high compressive yield strength of 812-1513 MPa, Young's modulus of 52-85 GPa, Vickers hardness of 250-420 and electrical conductivity of 11.1%-12.6% IACS(International Annealed Copper Standard). The composite microstructure composed of high density fibrous duplex structure(Cu_5Zr and α-Cu phases) is thought to be the origin of the high strength.

Electronic structures,magnetic properties,and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM(TM=Fe,Ni,Cu)

The electronic structures,magnetic properties,and martensitic transformation in all-d-metal Heusler-like alloys Cd2MnTM(TM=Fe,Ni,Cu)were investigated by the first-principles calculations based on density-functional theory.The results indicate that all three alloys are stabilized in the ferromagnetic L21-type structure.The total magnetic moments mainly come from Mn and Fe atoms for Cd2MnFe,whereas,only from Mn atoms for Cd2MnNi and Cd2MnCu.The magnetic moment at equilibrium lattice constant of Cd2MnFe(6.36μB)is obviously larger than that of Cd2MnNi(3.95μB)and Cd2MnCu(3.82μB).The large negative energy differences(ΔE)between martensite and austenite in Cd2MnFe and Cd2MnNi under tetragonal distortion and different uniform strains indicate the possible occurrence of ferromagnetic martensitic transformation(FMMT).The minimum total energies in martensitic phase are located with the c/a ratios of 1.41 and 1.33 for Cd2MnFe and Cd2MnNi,respectively.The total moments in martensitic state still maintain large values compared with those in cubic state.The study is useful to find the new all-d-metal Heusler alloys with FMMT.

Structural and magnetic properties of Sm_2Fe_(17-x)Nb_x (x = 0-4) alloys prepared by HDDR processes and their nitrides

Sm2Fe17-xNbx （x = 0-4） powder was synthesized by HDDR treatment and nitrogenation. The effects of partial Nb substitution for Fe on the structural and magnetic properties of Sm2Fe17-xNbx alloys and their nitlides were investigated. It was seen that Sm2（Fe,Nb）17 phase exists in both annealed and HDDR-treated Sm2Fe17-xNbx alloys. However, its content is decreased with the increase in Nb substitution. In annealed alloys, Sm2（Fe,Nb）17 phase becomes unstable and will dissociate into SmFe2 and Fe-rich phases when x 〉 1.5. With HDDR-treatment, the Nb concentration in recombined Sm2（Fe,Nb）17 phase is decreased, and the content of Fe-rich phases is increased. Sm2Fe17-xNbx powder exhibits dendritic cracks and fine particles with a size of less than 300 nm. In nitrogenated alloys, N atoms mainly enter 2：17-type phase to form Sm2（Fe,Nb）17Ny. Partial Nb atoms in Sm2（Fe,Nb）17Ny phase will be released or excluded by nitrogen atoms. Fe-rich phases increase, and are followed by the amorphous Sm2（Fe,Nb）17Ny phase. Nb substitution for Fe with x = 0.5 and 1.0 in Sm2Fe17-xNbxNy powders increases the coercivity and remanence. But when x is greater than 2.0, Nb substitution will deteriorate the magnetic properties.

Chiral structures and tunable magnetic moments in 3d transition metal doped Pt_6 clusters

The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 （M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn） are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital （HOMO） lowest unoccupied molecular orbital （LUMO） gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.

Structures,stabilities,and magnetic properties of the Fe_nAu(n=1-12) clusters

The configurations,stabilities,electronic,and magnetic properties of FenAu（n = 1–12） clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation.The substitutional effects of Au in Fen＋1（n = 1,2,4,5,10–12） clusters are found in optimized structures which keep the similar frameworks with the most stable Fen＋1clusters.And the growth way for FenAu（n = 6–9） clusters is that the Au atom occupies a peripheral position of Fen cluster.The peaks appear respectively at n = 6 and 9 for Fen Au clusters and at n = 5 and 10 for Fen＋1clusters based on the size dependence of second-order difference of energy,implying that these clusters possess relatively high stabilities.The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic,and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fen Au cluster.Finally,the total magnetic moment is reduced by 3 μB for each of Fen Au clusters except n = 3,11,and 12 compared with for corresponding pure Fen＋1 clusters.

First principles study on the electronic structure and magnetism of Fe1-xCoxSi alloys

Electronic and magnetic properties of Fe1-xCoxSi alloys were investigated by using a full-potential linear augmented-plane-wave method based on density functional theory. Electronic structure calculation demonstrates that half-metallic property appears in the Fe-rich region of 0 〈 x ≤ 0.25, while the alloys turn out to be a magnetic metal for x 〉 0.25. The concentration dependence of the magnetic moment of the alloys can be understood by the fixed Fermi level at minority band in Fe-rich region, as well as at the majority band in Co-rich region. In Fe-rich alloys, the electronic structure and the magnetic properties at Fe site depend mainly on the spin-polarization of nearest neighbouring Co atoms, while in Co-rich alloys, these features at Co site arise mainly from the neighbours of Fe atoms.

Pressure effects on magnetic properties and martensitic transformation of Ni–Mn–Sn magnetic shape memory alloys

The mechanism for the effects of pressure on the magnetic properties and the martensitic transformation of Ni-Mn- Sn shape memory alloys is revealed by first-principles calculations. It is found that the total energy difference between paramagnetic and ferromagnetic austenite states plays an important role in the magnetic transition of Ni-Mn-Sn under pressure. The pressure increases the relative stability of the martensite with respect to the anstenite, leading to an increase of the martensitic transformation temperature. Moreover, the effects of pressure on the magnetic properties and the martensitic transformation are discussed based on the electronic structure.

Study of structural and magnetic properties of Fe(80)P-9B(11) amorphous alloy by ab initio molecular dynamic simulation

The structural and magnetic properties of Fe80P9B11 amorphous alloy are investigated through ab initio molecular dynamic simulation. The structure evolution of Fe（80）P9B（11） amorphous alloy can be described in the framework of topological fluctuation theory, and the fluctuation of atomic hydrostatic stress gradually decreases upon cooling. The left sub peak of the second peak of Fe–B partial pair distribution functions（PDFs） becomes pronounced below the glass transition temperature, which may be the major reason why B promotes the glass formation ability significantly. The magnetization mainly originates from Fe 3d states, while small contribution results from metalloid elements P and B. This work may be helpful for developing Fe-based metallic glasses with both high saturation flux density and glass formation ability.

CRYSTALLIZATION AND MAGNETIC PROPERTIES OF AMORPHOUS Nd_6Fe_(81)B_(13)ALLOY

The magnetic properties and the crystallization and its influence on the magnetic and struc- tural properties for rapidly quenched amorphous Nd_6Fe_(81)B-(13) alloy have been studied.The low temperature magnetic properties,the Curie temperature and the crystallization behavior are discussed.A small addition(6at.-%)of Nd in amorphous Fe-B alloys increases largely the crystallization temperature T_x but causes a decrease of the Curie temperature Tc·A new phase was observed in the sample annealed at 873 K.

Structures and properties of La-Mg-Ni system hydrogen storage alloys

The double-roller rapid quenching technology was successfully used to prepare La-Mg-Ni system hydrogen storage alloys. The effects of magnesium content and heat-treatment process on the alloys properties were studied. When the alloy with 1.09%(mass fraction) Mg is heat treated at 900 ℃ for 4 h,its discharge capacity is more than 380 mA·h/g at 0.2C,and the cyclic life is beyond 500 counts at 2C. By XRD and PCI analyzing,the results show that the alloys are composed of LaNi5 and LaNi3 phase. The hydrogen absorption/desorption pressure of the alloy increases,so does the slope of plateau,and the plateau becomes broad first and narrow again as Mg content increases. This method is simple to be suitable for production on a large scale.