Room temperature quantum anomalous Hall insulator in honeycomb lattice, RuCS_(3), with large magnetic anisotropy energy

The quantum anomalous Hall(QAH) effect has attracted enormous attention since it can induce topologically protected conducting edge states in an intrinsic insulating material. For practical quantum applications, the main obstacle is the non-existent room temperature QAH systems, especially with both large topological band gap and robust ferromagnetic order. Here, according to first-principles calculations, we predict the realization of the room temperature QAH effect in a two-dimensional(2D) honeycomb lattice, RuCS_(3) with a non-zero Chern number of C = 1. Especially, the nontrivial topology band gap reaches up to 336 me V for RuCS_(3). Moreover, we find that RuCS_(3) has a large magnetic anisotropy energy(2.065 me V) and high Curie temperature(696 K). We further find that the non-trivial topological properties are robust against the biaxial strain. The robust topological and magnetic properties make RuCS_(3) have great applications in room temperature spintronics and nanoelectronics.

Negative dependence of surface magnetocrystalline anisotropy energy on film thickness in Co_(33)Fe_(67) alloy

In this work, the magnetocrystalline anisotropy energy(MAE) on the surface of FeCoalloy film is extracted from x-ray magnetic linear dichroism(XMLD) experiments. The result indicates that the surface MAE value is negatively correlated with thickness. Through spectrum calculations and analysis, we find that besides the thickness effect, another principal possible cause may be the shape anisotropy resulting from the presence of interface roughness. These two factors lead to different electron structures on the fermi surface with different exchange fields, which produces different spin–orbit interaction anisotropies.

Effect of grain boundary energy anisotropy on grain growth in ZK60 alloy using a 3D phase-field modeling

A three-dimensional(3D)multiple phase field model,which takes into account the grain boundary(GB)energy anisotropy caused by texture,is established based on real grain orientations and Read-Shockley model.The model is applied to the grain growth process of polycrystalline Mg(ZK60)alloy to investigate the evolution characteristics in different systems with varying proportions of low-angle grain boundary(LAGB)caused by different texture levels.It is found that the GB energy anisotropy can cause the grain growth kinetics to change,namely,higher texture levels(also means higher LAGB proportion)result in lower kinetics,and vice versa.The simulation results also show that the topological characteristics,such as LAGB proportion and distribution of grain size,undergo different evolution characteristics in different systems,and a more serious grain size fluctuation can be caused by a higher texture level.The mechanism is mainly the slower evolution of textured grains in their accumulation area and the faster coarsening rate of non-textured grains.Therefore,weakening the texture level is an effective way for implementing a desired homogenized microstructure in ZK60 Mg alloy.The rules revealed by the simulation results should be of great significance for revealing how the GB anisotropy affects the evolution of polycrystalline during the grain growth after recrystallization and offer the ideas for processing the alloy and optimizing the microstructure.

Simulation of facet dendrite growth with strong interfacial energy anisotropy by phase field method

Numerical simulations based on a new regularized phase-field model were presented, to simulate the solidification of hexagonal close-packed materials with strong interfacial energy anisotropies. Results show that the crystal grows into facet dendrites,displaying six-fold symmetry. The size of initial crystals has an effect on the branching-off of the principal branch tip along the<100> direction, which is eliminated by setting the b/a(a and b are the semi-major and semi-minor sizes in the initial elliptical crystals, respectively) value to be less than or equal to 1. With an increase in the undercooling value, the equilibrium morphology of the crystal changes from a star-like shape to facet dendrites without side branches. The steady-state tip velocity increases exponentially when the dimensionless undercooling is below the critical value. With a further increase in the undercooling value, the equilibrium morphology of the crystal grows into a developed side-branch structure, and the steady-state tip velocity of the facet dendrites increases linearly. The facet dendrite growth has controlled diffusion and kinetics.

Controllable high Curie temperature through 5d transition metal atom doping in CrI_(3)

Two-dimensional(2D) CrI_(3) is a ferromagnetic semiconductor with potential for applications in spintronics. However,its low Curie temperature(T_(c)) hinders realistic applications of CrI3. Based on first-principles calculations, 5d transition metal(TM) atom doping of CrI_(3)(TM@CrI_(3)) is a universally effective way to increase T_(c), which stems from the increased magnetic moment induced by doping with TM atoms. T_(c) of W@CrI_(3) reaches 254 K, nearly six times higher than that of the host CrI_(3). When the doping concentration of W atoms is increased to above 5.9%, W@CrI_(3) shows room-temperature ferromagnetism. Intriguingly, the large magnetic anisotropy energy of W@CrI_(3) can stabilize the long-range ferromagnetic order. Moreover, TM@CrI_(3) has a strong ferromagnetic stability. All TM@CrI_(3) change from a semiconductor to a halfmetal, except doping with Au atom. These results provide information relevant to potential applications of CrI_(3) monolayers in spintronics.

Electronic property and topological phase transition in a graphene/CoBr_(2) heterostructure

Recently,significant experimental advancements in achieving topological phases have been reported in van der Waals(vdW)heterostructures involving graphene.Here,using first-principles calculations,we investigate graphene/CoBr_(2)(Gr/CoBr_(2))heterostructures and find that an enhancement of in-plane magnetic anisotropy(IMA)energy in monolayer CoBr_(2) can be accomplished by reducing the interlayer distance of the vdW heterostructures.In addition,we clarify that the enhancement of IMA energy primarily results from two factors:one is the weakness of the Co-d_(xy) and Co-d_(x^(2)-y^(2)) orbital hybridization and the other is the augmentation of the Co-d_(yz) and Co-d_(z)2 orbital hybridization.Meanwhile,calculation results suggest that the Kosterlitz–Thouless phase transition temperature(TKT)of a 2D XY magnet Gr/CoBr_(2)(23.8 K)is higher than that of a 2D XY monolayer CoBr_(2)(1.35 K).By decreasing the interlayer distances,the proximity effect is more pronounced and band splitting appears.Moreover,by taking into account spin–orbit coupling,a band gap of approximately 14.3 meV and the quantum anomalous Hall effect(QAHE)are attained by decreasing the interlayer distance by 1.0 A.Inspired by the above conclusions,we design a topological field transistor device model.Our results support that the vdW interlayer distance can be used to modulate the IMA energy and QAHE of materials,providing a pathway for the development of new low-power spintronic devices.

Dendritic tip selection during solidification of alloys:Insights from phase-field simulations

The effect of undercooling DT and the interface energy anisotropy parameter e4 on the shape of the equiaxed dendritic tip has been investigated by using a quantitative phase-field model for solidification of binary alloys.It was found that the tip radius r increases and the tip shape amplitude coefficient A4 decreases with the increase of the fitting range for all cases.The dendrite tip shape selection parameter sdecreases and then stabilizes with the increase of the fitting range,and sincreases with the increase of e4.The relationship between sand e4 follows a power-law function sµea 4,and a is independent of DT but dependent on the fitting range.Numerical results demonstrate that the predicted sis consistent with the curve of microscopic solvability theory(MST)for e4<0.02,and sobtained from our phase-field simulations is sensitive to the undercooling when e4 is fixed.

Effect of interface anisotropy on tilted growth of eutectics:A phase field study

Interfacial energy anisotropy plays an important role in tilted growth of eutectics. However, previous studies mainly focused on the solid-solid interface energy anisotropy, and whether the solid-liquid interface energy anisotropy can significantly affect the tilted growth of eutectics still remains unclear. In this study, a multi-phase field model is employed to investigate both the effect of solid-liquid interfacial energy anisotropy and the effect of solid-solid interfacial energy anisotropy on tilted growth of eutectics. The findings reveal that both the solid-liquid interfacial energy anisotropy and the solid-solid interfacial energy anisotropy can induce the tilted growth of eutectics. The results also demonstrate that when the rotation angle is within a range of 30°-60°, the growth of tilted eutectics is governed jointly by the solid-solid interfacial energy anisotropy and the solid-liquid interfacial energy anisotropy;otherwise, it is mainly controlled by the solid-solid interfacial energy anisotropy. Further analysis shows that the unequal pinning angle at triple point caused by the adjustment of the force balance results in different solute-diffusion rates on both sides of triple point. This will further induce an asymmetrical concentration distribution along the pulling direction near the solid-liquid interface and the tilted growth of eutectics. Our findings not only shed light on the formation mechanism of tilted eutectics but also provide theoretical guidance for controlling the microstructure evolution during eutectic solidification.

Magnetic tuning in a novel half-metallic Ir_(2)TeI_(2) monolayer

A two-dimensional(2D) high-temperature ferromagnetic half-metal whose magnetic and electronic properties can be flexibly tuned is required for the application of new spintronics devices. In this paper, we predict a stable Ir_(2)TeI_(2) monolayer with half-metallicity by systematical first-principles calculations. Its ground state is found to exhibit inherent ferromagnetism and strong out-of-plane magnetic anisotropy of up to 1.024 meV per unit cell. The Curie temperature is estimated to be 293 K based on Monte Carlo simulation. Interestingly, a switch of magnetic axis between in-plane and out-of-plane is achievable under hole and electron doping, which allows for the effective control of spin injection/detection in such 2D systems. Furthermore, the employment of biaxial strain can realize the transition between ferromagnetic and antiferromagnetic states. These findings not only broaden the scope of 2D half-metal materials but they also provide an ideal platform for future applications of multifunctional spintronic devices.

Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS_(2)

Two-dimensional materials with high-temperature ferromagnetism and half-metallicity have the latest applications in spintronic devices.Based on first-principles calculations,we have investigated a novel two-dimensional CrS_(2) phase with an orthorhombic lattice.Our results suggest that it is stable in dynamics,thermodynamics,and mechanics.The ground state of monolayer orthorhombic CrS_(2) is both ferromagnetic and half-metallic,with a high Curie temperature of 895 K and a large spin-flipping gap on values of 0.804 eV.This room-temperature ferromagnetism and halfmetallicity can maintain stability against a strong biaxial strain ranging from–5%to 5%.Meanwhile,increasing strain can significantly maintain the out-of-plane magnetic anisotropy.A density of states analysis,together with the orbital-resolved magnetic anisotropy energy,has revealed that the strain-enhanced MAE is highly related to the 3d-orbital splitting of Cr atoms.Our results suggest the monolayer orthorhombic CrS_(2) is an ideal candidate for future spintronics.

Janus monolayer TaNF:A new ferrovalley material with large valley splitting and tunable magnetic properties

Materials with large intrinsic valley splitting and high Curie temperature are a huge advantage for studying valleytronics and practical applications.In this work,using first-principles calculations,a new Janus TaNF monolayer is predicted to exhibit excellent piezoelectric properties and intrinsic valley splitting,resulting from the spontaneous spin polarization,the spatial inversion symmetry breaking and strong spin-orbit coupling(SOC).TaNF is also a potential two-dimensional(2D)magnetic material due to its high Curie temperature and large magnetic anisotropy energy.The effective control of the band gap of TaNF can be achieved by biaxial strain,which can transform TaNF monolayer from semiconductor to semi-metal.The magnitude of valley splitting at the CBM can be effectively tuned by biaxial strain due to the changes of orbital composition at the valleys.The magnetic anisotropy energy(MAE)can be manipulated by changing the energy and occupation(unoccupation)states of d orbital compositions through biaxial strain.In addition,Curie temperature reaches 373 K under only−3%biaxial strain,indicating that Janus TaNF monolayer can be used at high temperatures for spintronic and valleytronic devices.

Formation mechanism of α lamellae during β→α transformation in polycrystalline dual-phase Ti alloys

Phase field simulations incorporating contributions from chemical free energy and anisotropic interfacial energy are presented for theβ→αtransformation in Ti-6 Al-4 V alloy to investigate the growth mechanism ofαlamellae of various morphologies from undercooledβmatrix.Theαcolony close to realistic microstructure was generated by coupling the Thermo-Calc thermodynamic parameters ofαandβphases with the phase field governing equations.The simulations show thatαlamellar side branches with feathery morphology can form under a certain combination of interfacial energy anisotropy and temperature.αlamellae tend to grow slowly at high heat treatment temperature and become wider and thicker as temperature increase from 800 to 900℃provided that the interfacial energy anisotropy ratio k_(x):k_(y) was set as 0.1:0.6.Besides,higher interfacial energy anisotropy can accelerate the formation ofαlamellae,and the equilibrium shape ofαlamellae changes from rod to plate as the interface energy anisotropy ratio k_(x):k_(y) vary from 0.1:0.4 to 0.1:0.8 under 820℃.Experiments were conducted to study theαlamellar side branches in Ti-6 Al-4 V(Ti-6.01 Al-3.98 V,wt.%)and Ti-4211(Ti-4.02 A1-2.52 V-1.54 Mo-1.03 Fe,wt.%)alloys with lamellar micro structure.Electron backscatter diffraction(EBSD)re sults show thatαlamellar side branches and their related lamellae share the same orientation.The predicted temperature range forαlamellar side branches fo rmation under various interfacial energy anisotropy is consistent with experimental results.