On the nature of a peculiar initial yield behavior in metastable β titanium alloy Ti-5Al-5Mo-5V-3Cr-0.5Fe with different initial microstructures

The compressive yielding phenomenon of titanium alloys is not as focused and sufficiently ascertain as the tensile yielding phenomenon.In the present work,the peculiar compressive yielding behavior and the different dynamic responses of three different initial microstructures(singleβ,clavateβand lamellarβ)were investigated in an attractive metastableβtitanium alloy Ti-5553 using electron microscopes/crystallographic calculation/crystal plastic finite element simulation.Results reveal that the distinct compressive yielding behavior,steep peaks of sudden drop in the initial stage(very small true strain 0.03)of stress loading have appeared in the compression stress-strain curves except for the lamellarβinitial microstructure.Dislocation slip is the essential mechanism of the initial yielding behavior.Interlaced multiple-slip bands formed in the singleβinitial microstructure during the warm deformation process.A small quantity of single slip bands was observed in the deformed clavateβinitial microstructure.The abundant varied nano/ultrafineβsprecipitates were nucleated dynamically and dispersedly in all the three deformed initial microstructures.The multiple-slip bands formation and substantial nanoscaleβsresult in the highest peak of flow stress for singleβinitial microstructure.The compressive slip bands are formed early in the elastic–plastic deformation stage.As the increasing strain,the sample showed a significant compressive bulge,or eventually forming a strong adiabatic shear band or crack.These results are expected to provide a reference for the study of deformation behavior and mechanical properties of metastableβtitanium alloys.

A first-principle assisted framework for designing high elastocaloric Ni-Mn-based magnetic shape memory alloy

A large adiabatic temperature change(△T_(ad))is a prerequisite for the application of elastocaloric refriger-ation.Theoretically,a large volume change ratio(△V/V_(0))during martensitic transformation is favorable to enhance△T_(ad).However,the design or prediction of△V/V_(0)in experiments is a complex task because the structure of martensite changes simultaneously when the lattice parameter of austenite is tuned by mod-ifying chemical composition.So far,the solid strategy to tailor△V/V_(0)is still urgently desirable.In this work,a first-principles-based method was proposed to estimate△V/V_(0)for Ni-Mn-based alloys.With this method,the substitution of Ga for In is found to be an effective method to increase the value of△V/V_(0)for Ni-Mn-In alloys.Combined with the strategies of reducing the negative contribution of magnetic en-tropy change(via the substitution of Cu for Mn)and introducing strong crystallographic texture(through directional solidification),an outstanding elastocaloric prototype alloy of Ni_(50)(Mn_(28.5)Cu_(4.5))(In_(14)Ga_(3))was fabricated experimentally.At room temperature,a huge△T_(ad)of-19 K and a large specific adiabatic temperature change of 67.8 K/GPa are obtained.The proposed first-principle-assisted framework opens up the possibility of efficiently tailoring△V/V_(0)to promote the design of advanced elastocaloric refrigerants.

Unraveling magnetic properties and martensitic transformation in Mn-rich Ni-Mn-Sn alloys:first-principles calculations and experiments

We have investigated the phase stability,magnetic properties,and martensitic transformation thermodynamics/kinetics of the Ni_(24-x)Mn_(18+x+y)Sn_(6-y)(x,y=0,1,2)system by combining the first-principles calculations and experiments.The calculation results show that the optimized lattice parameters are consistent with the experimental data.Respectively,we obtain the relation equation for the austenite formation energy(E_(form-A))and Mn content(X_(Mn)):E_(form-A)=507.358X_(Mn)-274.126,as well as for the six-layer modulated(6M)martensite formation energy(E_(form-6M))and Ni content(X_(Ni)):E_(form-6M)=-728.484X_(Ni)+264.374.The ternary phase diagram of the total magnetic moment was established.The excess Mn will reduce the total magnetic moment of 6M(Mag6M)and non-modulated(NM)(MagNM)martensites,with the following equations relating the total magnetic moment and Mn content:Mag_(6M)=-15.905X_(Mn)+7.902and Mag_(NM)=-14.781X_(Mn)+7.411,while the effect on austenite is complex.The variation of total magnetic moment is mainly dominated by the Mn atomic magnetic moment.The 3d electrons of Mn_(Sn)(Mn at Sn sublattice)play an important role in magnetic properties from the perspective of the electronic density of states.Based on the thermodynamics of martensitic transformation,the alloys will likely undergo austenite?6M?NM transformation sequence.Combining the thermodynamic and kinetic results,the martensitic transformation temperature decreases with x increasing and increases with y increasing.These results are expected to provide reference for predicting the phase stability and magnetic properties of NiMn-Sn alloys.

Manipulation of magnetocaloric and elastocaloric effects in Ni-Mn-In alloys by lattice volume and magnetic variation:Effect of Co and Fe co-doping

The effects of Co and Fe co-doping Ni-Mn-In alloy on the phase stability,lattice parameters,mag-netic properties,and electronic structures are systematically investigated by using the first-principles calculations.Results indicate that Fe atoms replace the excess Mn2 atoms by direct and indirect coex-istence(Fe→Mn 2 and Fe→In→Mn2);Co substitutes the Ni atoms by direct substitution(Co→Ni)for the Ni-Mn-In alloy.The austenites all exhibit the ferromagnetic(FM)state for the studied composi-tions.The NM martensites are in the ferrimagnetic(FIM-1)state for the Ni_(2)Mn_(1.5)In_(0.5),Ni_(2)Mn_(1.25)In_(0.5)Fe 0.25,Ni_(1.75)Mn_(1.5)In_(0.5)Co_(0.25),and Ni_(1.75)Mn_(1.25)In_(0.5)Co_(0.25)Fe 0.25 alloys,while the other compositions are in the FM state.The phase stability of austenite and martensite decreases with increasing Co and Fe co-doping.A magnetic-structural coupling transition occurs at x<0.25 and y<0.25.The Ni_(1.91)Mn_(1.5)In_(0.5)Co_(0.08)and Ni_(1.91)Mn_(1.42)In_(0.5)Co_(0.08)Fe_(0.08)alloys exhibit an A→6M→NM transformation,accompanied by a magnetic transition.When Co and Fe are co-doped,the hybridization strength between Co and Fe is greater than that between Co/Fe and Mn.The enhancement of magnetocaloric and elastocaloric effects is favored by larger magnetization difference(△M)and lattice volume change(△V/V_(0)).Based on the calculated phase stability,magneto-structure coupling,△V/V 0 and c/a ratio,one can predict that the Ni_(2)-x Mn_(1.5)-y In_(0.5)Co x Fe y alloy with Co content 0≤x≤0.25 and Fe content 0≤y≤0.05 is predicted to have good magneto-controlled functional behavior.

Machine-learning-assisted discovery of empirical rule for inherent brittleness of full Heusler alloys

Brittleness is a critical issue hindering the potential application of the X_2YZ-type full Heusler alloys in several fields of state-of-the-art technologies.To realize optimization of brittleness or design a ductile Heuser alloy,it is greatly urgent to identify the key materials factors deciding brittleness and establish an empirical rule to effectively evaluate ductility.For this purpose,by using a machine learning and human analysis cooperation approach,the brittleness of the X_2YZ-type Heusler alloys was systematically studied.Results showed that the ductility is majorly decided by 6 key materials factors in the studied alloys.Using these 6 factors,a machine learning model to predict the Pugh's ratio k was constructed.Further analyses showed that the crystal structure of the X component could be the most critical factor deciding the ductility.The X component has the face-centered cubic(FCC)structure for most of the alloys with superior ductility.To effectively estimate ductility and guide materials design,an empirical formula of k=mEWF_(m+n)G_(m)+k_(0)was established based on the known information of electron work function(EWF)and shear modulus(G)of the X,Y,and Z elements where the subscript m represents the weight-average value.The coefficients of m(negative)and n(positive)were confirmed to have opposite signs,which can be explained based on the relations between the ductility and the deformation/fracture resistance.This work is expected to deepen the understanding in ductility and promote the design of advanced ductile Heusler alloys.

First-Principles Investigation on Phase Stability,Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy

The all-d-metal Ni-Mn-Ti Heusler alloy has giant elastocaloric eff ect and excellent mechanical properties,which is diff erent from the conventional Ni-Mn-based Heusler alloys.In this work,the preferred site occupation,phase stability,martensitic transformation,magnetic properties,and electronic structure of the B-doped Ni_(2)Mn_(1.5)Ti_(0.5)alloys are systematically investigated by the fi rst-principles calculations.The results show that B atoms preferentially occupy the octahedral interstitial.The doped B atoms tend to exist in the(Ni_(2)Mn_(1.5)Ti_(0.5))_(1-x)B_(x)(x=0.03,0.06,0.09)alloy in the form of aggregation distribution,and the martensitic transformation temperature decreases with the increase in the B content.For octahedral interstitial doping,the toughness and plasticity of the(Ni_(2)Mn_(1.5)Ti_(0.5))_(1-x)B_(x) alloys decrease,but the strength and rigidity are greatly enhanced.This is because a small part of the d-d hybridization in ternary Ni-Mn-Ti alloy is replaced by the p-d hybridization in Ni-Mn-Ti-B alloy.

Probing martensitic transformation,kinetics,elastic and magnetic properties of Ni2-xMn1.5In0.5Cox alloys

The martensitic transformation,kinetics,elastic and magnetic properties of the Ni2-xMn1.5In0.5Cox(x=0-0.33)ferromagnetic shape memory alloys were investigated experimentally and theoretically by first-principles calculations.First-principles calculations show that Co directly occupies the site of Ni sublattice,and Co atoms prefer to distribute evenly in the structure.The optimized lattice constants are consistent with the experimental results.The martensitic transformation paths are as follows:PA↔FA↔6MFIM↔NMFIM when 0≤x<0.25;PA↔FA↔6MFM↔NMFIM with 0.25≤x<0.3 and PA↔FA↔NMFM with 0.3≤x≤0.33 for Ni2-xMn1.5In0.5Cox(x=0-0.33)alloys.The fundamental reasons for the decrease of TM with increasing Co content are explained from the aspects of first-principles calculations and martensitic transformation kinetics.The component interval of the magnetostructural coupling is determined as 0≤x≤0.25 by first-principles calculations.Furthermore,the origin of the demagnetization effect during martensitic transformation is attributed to the shortening of the nearest neighboring distances for Ni-Ni(Co)and Mn-Mn.Combining the theoretical calculations with experimental results,it is verified that the TM of the Co6 alloy is near room temperature and its magnetization differenceM is 94.6 emu/g.Therefore,magnetic materials with high performance can be obtained,which may be useful for new magnetic applications.

Composition-Dependent of 6 M Martensite Structure and Magnetism in Cu-Alloyed Ni-Mn-In-Co by First-Principles Calculations

The composition dependence of the crystal structure and magnetism of the 6 M martensite for the Cu-doped Ni_(43.75)Mn_(37.5)In_(12.5)Co_(6.25) alloy at different site occupations(Cu substitution for Ni, Mn, In, and Co, respectively) is investigated in detail with the first-principles calculations. Results show that the austenite(A) phase exhibits a ferromagnetic(FM) state in all occupation manners, the 6 M martensite possesses an FM state except for the case of Cu substitution at the normal Mn(Mn1) site, and the non-modulated(NM) martensite displays a ferrimagnetic(FIM) state apart from the Cu substitution at the Ni, Mn1, or In sites. The Cu atom destabilizes the A, 6 M, and NM phases regardless of the occupation manner. The one-step martensitic transformation from the A to NM phase occurs in the case of Cu substituting for Mn1, excess Mn(Mn2), or Co;for Cu substituting Ni, a martensitic transformation including 6 M martensite happens, i.e., A → 6 M → NM;however, the martensitic transformation disappears when Cu replaces In site. From the equilibrium lattice constants, it can be speculated that the substitution of Cu for Ni can effectively reduce the thermal hysteresis( ΔT_(Hys)). The magnetic properties are found to be greatly reduced by the substitution of the non-magnetic element Cu for the ferromagnetic Mn atom, whereas the effect is fewer in the remaining cases. It is predicted that the alloy has more favorable properties when Cu replaces Ni. The present results can lay a theoretical foundation for further development of multielement magnetic shape memory alloys.

Investigation of martensitic transformation behavior in Ni-Mn-In Heusler alloy from a first-principles study

Composition dependence of martensitic transformations as well as the magnetic properties for the Ni_2 Mn_(1+x)In_(1-x)(0.25≤x≤0.58)alloys were investigated by using the first-principles calculations.Key results demonstrate that the stability of parent austenite(A)decreases gradually with increasing Mn content whilst it is opposite for the martensitic phase.This causes the total energy difference between the austenite and martensite phases increscent with increasing Mn contents.When x=0.33,the martensite transformation during cooling is PA→FA→NM.When x≥0.42,an intermartensitic transformation occurs from modulated 6 M martensite to non-modulated(NM)martensite with the martensite transformation sequence of PA→FA→6 M→NM.The martensitic transformation from austenite to martensite accompanies the transition from ferromagnetic to ferrimagnetic state.This is a typical magneto-structural coupling transformation.The analysis of the density of states demonstrates that the Ni 3 d state plays an important role in the phase stability.

Observation of magnetic domain evolution in constrained epitaxial Ni–Mn–Ga thin films on MgO(0 0 1) substrate

Epitaxial Ni–Mn–Ga thin films have promising application potential in micro-electro-mechanical sensing and actuation systems. To date, large abrupt magnetization changes have been observed in some epitaxial Ni–Mn–Ga thin films, but their origin-either from magnetically induced martensite variant reorientation(MIR) or magnetic domain evolution-has been discussed controversially. In the present work, we investigated the evolutions of the magnetic domain and microstructure of a typical epitaxial Ni–Mn–Ga thin film through wide-field magneto-optical Kerr-microscopy. It is demonstrated that the abrupt magnetization changes in the hysteresis loops should be attributed to the magnetic domain evolution instead of the MIR.

Melt pool monitoring in laser beam melting with two-wavelength holographic imaging

Over the past two decades, laser beam melting has emerged as the leading metal additive manufacturing process for producing small- and medium-size structures. However, a key obstacle for the application of this technique in industry is the lack of reliability and qualification mainly because of melt pool instabilities during the laser-powder interaction, which degrade the quality of the manufactured components. In this paper, we propose multi- wavelength digital holography as a proof of concept for in situ real-time investigation of the melt pool morphology. A two-wavelength digital holographic setup was co-axially implemented in a laser beam melting facility. The solidified aluminum tracks and melt pools during the manufacturing of 316L were obtained with full- field one-shot acquisitions at short exposure times and various scanning velocities. The evaluation of the complex coherence factor of digital holograms allowed the quality assessment of the phase reconstruction. The motion blur was analyzed by scanning the dynamic melt pool.