Local Lattice Distortion Research Articles

Engineering phonon transport through cation disorder in dimensionally constricted high entropy MXene

Designing materials with low thermal conductivity is a crucial objective for applications in thermal insulation and thermoelectrics. Traditional methods such as doping, mechanical strain and introducing defects in perfect crystals have been widely explored to impede the flow of heat. This work introduces dimensional constriction and cationic disorder as novel avenues to manipulate lattice thermal conductivity (LTC). High entropy materials characterized by random distribution of multiple elements, creates a suitable environment for thermal insulation due to its configurational disorder and local lattice distortions. On the other hand, MXenes, derived from MAX-phase, have garnered considerable attention due to their unique structural attributes, leading to potential applications in catalysis and energy storage. Ti2AlC MAX-phase is examined to understand the impact of dimensional constriction on phonon transport of Ti2C with cationic disorder, i.e., (Ti0.25Nb0.25Cr0.25Ta0.25)2C. The exponential reduction in LTC of HE-MXene is attributed to disorder scattering that significantly limits phonon mean free path (MFP) and relaxation time. The spread of mode-resolved LTC with MFP highlights the influence of disorder on phonon scattering. This work provides a systematic approach to engineer LTC through dimensional constriction and cationic disorder, laying the foundation for tailored materials with desired thermal properties.

Promoting high-voltage stability through local lattice distortion of halide solid electrolytes

Stable solid electrolytes are essential to high-safety and high-energy-density lithium batteries, especially for applications with high-voltage cathodes. In such conditions, solid electrolytes may experience severe oxidation, decomposition, and deactivation during charging at high voltages, leading to inadequate cycling performance and even cell failure. Here, we address the high-voltage limitation of halide solid electrolytes by introducing local lattice distortion to confine the distribution of Cl−, which effectively curbs kinetics of their oxidation. The confinement is realized by substituting In with multiple elements in Li3InCl6 to give a high-entropy Li2.75Y0.16Er0.16Yb0.16In0.25Zr0.25Cl6. Meanwhile, the lattice distortion promotes longer Li-Cl bonds, facilitating favorable activation of Li+. Our results show that this high-entropy halide electrolyte boosts the cycle stability of all-solid-state battery by 250% improvement over 500 cycles. In particular, the cell provides a higher discharge capacity of 185 mAh g−1 by increasing the charge cut-off voltage to 4.6 V at a small current rate of 0.2 C, which is more challenging to electrolytes|cathode stability. These findings deepen our understanding of high-entropy materials, advancing their use in energy-related applications.

Continuous Displacement Cluster Variation Method for the Study of Local Lattice Distortion in an Alloy

Continuous Displacement Cluster Variation Method for the Study of Local Lattice Distortion in an Alloy

Atomistic Study on Defect–Grain Boundary Interactions in TiVTa Concentrated Solid–Solution Alloys

The elemental segregation behaviors and interactions between point defects and symmetrical tilt grain boundaries (GBs) in TiVTa concentrated solid–solution alloys (CSAs) have been studied through hybrid Monte Carlo/molecular dynamics (MC/MD) simulations. A pure V model, a random TiVTa CSA with randomly distributed elements, and an equilibrated TiVTa CSA with Ti segregation were constructed to investigate the influence of chemical disorder and local elemental segregation on defect–GB interactions. For defect–GB interactions, GBs interact more strongly with interstitials than with vacancies. Compared with the pure V, the vacancy absorption length scale of GBs is greater, whereas the interstitial absorption length scale of GBs is shorter in TiVTa CSAs due to the chemical fluctuation and local lattice distortion. This means a higher recombination efficiency of point defects in TiVTa CSAs. The elemental (Ti) segregation in TiVTa CSAs can further enhance the sink strength of GBs towards interstitials, while simultaneously reducing their sink strength towards vacancies. Consequently, the preference effects of GBs towards interstitials and vacancies are amplified in the equilibrated CSA due to local ordering, thereby reducing efficient defect annihilation around GBs. These results provide fundamental insights into the irradiation defect dynamics of CSAs with body-centered cubic (bcc) structure.

Boron carbide based composites densified via Ti3SiC2 boronizing with excellent mechanical properties and amorphization tolerance

Consolidated boron carbide (B4C) composites are extremely hard but have been shown to undergo stress-induced amorphization when subjected to high velocity impact. This localized amorphization has been related to the sudden loss of their strength and poor ballistic protection. In this work, dense B4C based composites were spark plasma sintered through in-situ reactions involving with Ti3SiC2 and boron. Hierarchical structures composed of TiB2–SiC–Si reinforcement and B4C matrix were finally built and the degree of amorphization was markedly reduced as the increment of boron amounts. As-generated composites with tough and hard reinforcement possess enhanced amorphization resistance without compromising their mechanical properties. Due to the co-doping of Si and B in boron carbide, the amorphization degree yields a reduction of up to 73 %. The dominant amorphous tolerance is associated with the chain retention and atomic-level local lattice distortion in boron carbide. Therefore, Ti3SiC2 boronizing route may present itself a promising strategy to design boron carbide based composites with better ballistic performance.

Enhanced Spin-Polarized Electric Field Modulating p-Band Center on Ni-Doped CdS for Boosting Photocatalytic Hydrogen Evolution.

It is a challenge to regulate charge separation dynamics and redox reaction kinetics at the atomic level to synergistically boost photocatalytic hydrogen (H2) evolution. Herein, a robust Ni-doped CdS (Ni-CdS) photocatalyst is synthesized by incorporating highly dispersed Ni atoms into the CdS lattice in substitution for Cd atoms. Combined characterizations with theoretical analysis indicate that local lattice distortion and S-vacancy of Ni-CdS induced by Ni incorporation lead to an increased dipole moment and enhanced spin-polarized electric field, which promotes the separation and transfer of photoinduced carriers. In this contribution, charge redistribution caused by enhanced internal electric field results in the downshift of the S p-band center, which is conducive to the desorption of intermediate H* for boosting the H2 evolution reaction. Accordingly, the Ni-CdS photocatalyst shows a remarkably improved photocatalytic performance with an H2 evolution rate of 20.28mmolg-1h-1 under visible-light irradiation, which is 5.58 times higher than that of pristine CdS. This work supplied an insightful understanding that the enhanced polarization electric field governs the p-band center for efficient photocatalytic H2 evolution activity.

Insitu formation of low-valence state cobalt cation in octahedral sites of Co9S8 for highly efficient electrocatalytic hydrogen evolution

The elementary valence state in electrocatalysts has been demonstrated to significantly affect their catalytic ability. However, enhancing performance by controlling the elemental valence state and the precise doping location remains challenging. This work is devoted to exploring a controllable electronic structure that is capable of improving electrocatalytic hydrogen evolution activity by manipulating the valence state of an element at a specific location. This is demonstrated by reducing the high valence state Co3+ in octahedral sites of Co9S8 to form low valence state Co2+ using sodium borohydride. The occupation of Co2+ in the Co3+ site gives rise to the generation of local lattice distortion, which provides more efficient active sites for the hydrogen evolution reaction (HER). Additionally, Co2+ in octahedral sites donates more electrons to adsorbed water molecules, which facilitates HO–H dissociation and H∗ adsorption. The resulting electrocatalyst exhibits a low overpotential of 301 mV at 500 mA/cm2 for the HER, which is the best performance among all reported single-component Co9S8-based catalysts. This work paves an avenue for the rational design of HER electrocatalysts by precisely tuning the valence state of elements at specific locations.

Simultaneously Boosting Thermoelectric and Mechanical Properties of n-Type Mg3Sb1.5Bi0.5-Based Zintls through Energy-Band and Defect Engineering.

Incorporating donor doping into Mg3Sb1.5Bi0.5 to achieve n-type conductivity is one of the crucial strategies for performance enhancement. In pursuit of higher thermoelectric performance, we herein report co-doping with Te and Y to optimize the thermoelectric properties of Mg3Sb1.5Bi0.5, achieving a peak ZT exceeding 1.7 at 703 K in Y0.01Mg3.19Sb1.5Bi0.47Te0.03. Guided by first-principles calculations for compositional design, we find that Te-doping shifts the Fermi level into the conduction band, resulting in n-type semiconductor behavior, while Y-doping further shifts the Fermi level into the conduction band and reduces the bandgap, leading to enhanced thermoelectric performance with a power factor as high as >20 μW cm-1 K-2. Additionally, through detailed micro/nanostructure characterizations, we discover that Te and Y co-doping induces dense crystal and lattice defects, including local lattice distortions and strains caused by point defects, and densely distributed grain boundaries between nanocrystalline domains. These defects efficiently scatter phonons of various wavelengths, resulting in a low thermal conductivity of 0.83 W m-1 K-1 and ultimately achieving a high ZT. Furthermore, the dense lattice defects induced by co-doping can further strengthen the mechanical performance, which is crucial for its service in devices. This work provides guidance for the composition and structure design of thermoelectric materials.

Ultrahigh thermoelectric power factor achieved in Yb filled CoSb3 skutterudites through additional Al doping

Cage-like CoSb3 skutterudites has received widespread attentions due to its low cost, moderate band gap and nearly independent electron–phonon regulation. Unfortunately, recent researches revealed that external fillers occupying the icosahedral voids of Co-Sb framework might cause localized lattice distortion and strain which put extra difficulty for charge carrier transport. Here, we took use of additional Al atoms with smaller atomic radii to substitute Sb atoms in Yb single filled CoSb3 for the purpose of alleviating the local strain cause by Yb filling. It was found that trace amount of additional Al doping can significantly improve the carrier mobility from 33.9 cm2V1s−1 for Yb0.25Co4Sb12 to 49.8 cm2V-1s−1 for Al0.03Yb0.25Co4Sb12, resulting in an ultrahigh power factor of 72.0 μWcm-1K−2 at 873 K in the later sample. Our findings might shed light on future studies on optimizing the thermoelectric performance of CoSb3-based skutterudites and other material systems.

(Invited) Unravelling Structural Implications on Charge Transport Mechanism in Nanostructured Electrode Materials for Energy Storage Devices

The development of new and novel electrode materials for energy storage devices has become the intensive research by the materials science community because of its importance in the portable electronic devices, hybrid electric vehicles and many other applications. Since the discovery by Goodenough and his co-workers on the electrochemical behavior of olivine LiFePO4 (LFP), different theoretical and experimental investigations have been undertaken to optimize it as cathode material in lithium-ion batteries and trying to understand the charge/discharge mechanism. Despite having many fascinating electrochemical properties, the main drawback of LFP lies with its low gravimetric density and poor electrical conductivity (both electronic and ionic) which limits the lithium intercalation/deintercalation rates, and hence the practical specific capacity. Therefore, it becomes necessary to gain the fundamental understanding of electronic structure of the LFP system by adopting appropriate experimental technique. We exploit the combined Mössbauer and X-ray absorption spectroscopy to unravel the electronic structure and local site symmetry of Fe in olivine structured LFP with different crystallite sizes (CS). The lattice parameters are found to contract with decrease in CS monotonously, whereas the electronic structural parameters exhibit two different regions with threshold anomaly around ≈30 nm CS. The 57Fe Mössbauer studies reveal the coexistence of Fe2+ and Fe3+sites and their relative concentration are mainly determined by the CS, which provides the comprehensive insight into the electronic structure of LFP at mesoscopic level. The soft X-ray absorption unravels unequivocally the valance states of Fe 3d electrons in the proximity of Fermi level, which are prone to the local lattice distortion. An obtained spectra fingerprint the effect of CS supplying rich information on valence state of iron, lithium-ion vacancy concentration, covalency and crystal field. The unique structural and electronic properties of the LFP are closely interlinked with changes in the bonding character, which shows the strong dependency on the CS. The evolution of the 3d states is in overall agreement with the local lattice distortion and provides the origin of the size effects on the electronic structure olivine phosphate and other transition metal ion containing materials. We observe polaronic conductivity enhancement of approximately two orders of magnitude at the nanoscale level as compared with its bulk counterpart. The volumetric changes with respect to crystallite size are related to the compressive strain resulting into the improvement in the electronic diffusivity. The nano-crystalline LFP with better kinetics will open the new avenue for its usage as cathode material in rechargeable batteries.

Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys.

Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy1-8, catalysis9-14 and other fields15-18. One of the core hypotheses of M/HEAs is lattice distortion5,19,20, which has been investigated by different numerical and experimental techniques21-26. However, determining the three-dimensional (3D) lattice distortion in M/HEAs remains a challenge. Moreover, the presumed random elemental mixing in M/HEAs has been questioned by X-ray and neutron studies27, atomistic simulations28-30, energy dispersive spectroscopy31,32 and electron diffraction33,34, which suggest the existence of local chemical order in M/HEAs. However, direct experimental observation of the 3D local chemical order has been difficult because energy dispersive spectroscopy integrates the composition of atomic columns along the zone axes7,32,34 and diffuse electron reflections may originate from planar defects instead of local chemical order35. Here we determine the 3D atomic positions of M/HEA nanoparticles using atomic electron tomography36 and quantitatively characterize the local lattice distortion, strain tensor, twin boundaries, dislocation cores and chemical short-range order (CSRO). We find that the high-entropy alloys have larger local lattice distortion and more heterogeneous strain than the medium-entropy alloys and that strain is correlated to CSRO. We also observe CSRO-mediated twinning in the medium-entropy alloys, that is, twinning occurs in energetically unfavoured CSRO regions but not in energetically favoured CSRO ones, which represents,to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. We expect that this work will not only expand our fundamental understanding of this important class of materials but also provide the foundation for tailoring M/HEA properties through engineering lattice distortion and local chemical order.

How Atomic Bonding Plays the Hardness Behavior in the Al–Co–Cr–Cu–Fe–Ni High Entropy Family

A systematic study on a face‐centered cubic‐based compositionally complex alloy system Al–Co–Cr–Cu–Fe–Ni in its single‐phase state is carried out, where a mother senary compound Al8Co17Cr17Cu8Fe17Ni33 and five of its suballoys, obtained by removing one element at a time, are investigated and exhaustively analyzed determining the contribution of each alloying element in the solid solution. The senary and the quinaries are compared using experimental techniques including X‐ray absorption spectroscopy, X‐ray diffraction, transmission electron microscopy, and first principles hybrid Monte Carlo/molecular dynamics simulations. Chemical short‐range order and bond length distances have been determined both at the experimental and computational level. Electronic structure and local atomic distortions up to 5.2 Å have been correlated to the microhardness values. A linear regression model connecting hardness with local lattice distortions is presented.

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide

Thorium monocarbide (ThC) is interesting as an alternative fertile material to be used in nuclear breeder systems and thorium molten salt reactors because of its high thermal conductivity, good irradiation performance, and wide homogeneous composition range. Here, the influence of carbon vacancy site and concentration on lattice distortions in non-stoichiometric ThC1−x (x = 0, 0.03125, 0.0625, 0.125, 0.1875, 0.25, or 0.3125) is systematically investigated using first-principle calculations by the projector augmented wave (PAW) method. The energy, mechanical parameters, and thermodynamic properties of the ThC1-x system are calculated. The results show that vacancy disordering has little influence on the total energy of the system at a constant carbon vacancy concentration using the random substitution method. As the concentration of carbon vacancies increases, significant lattice distortion occurs, leading to poor structural stability in ThC1−x systems. The changes in lattice constant and volume indicate that ThC0.75 and ThC0.96875 represent the boundaries between two-phase and single-phase regions, which is consistent with our experiments. Furthermore, the structural phase of ThC1−x (x = 0.25–0.3125) transforms from a cubic to a tetragonal structure due to its ‘over-deficient’ composition. In addition, the elastic moduli, Poisson’s ratio, Zener anisotropic factor, and Debye temperature of ThC1-x approximately exhibit a linear downward trend as x increases. The thermal expansion coefficient of ThC1−x (x = 0–0.3125) exhibits an obvious ‘size effect’ and follows the same trend at high temperatures, except for x = 0.03125. Heat capacity and Helmholtz free energy were also calculated using the Debye model; the results showed the C vacancy defect has the greatest influence on non-stoichiometric ThC1−x. Our results can serve as a theoretical basis for studying the radiation damage behavior of ThC and other thorium-based nuclear fuels in reactors.

Fe3C/nanocarbon-Enabled Lithium Dendrite Mitigation in Lithium-Sulfur batteries.

Lithium dendrite-induced short circuits and material loss are two major obstacles to the commercialization of lithium-sulfur (Li-S) batteries. Here, a nanocarbon composite consisting of cotton-derived Fe3C-encapsulated multiwalled carbon nanotubes (Fe3C-MWCNTs) and graphene effectively traps polysulfides to suppress lithium dendrite growth is reported. Machine learning combined with molecular dynamics (MD) simulations unveils a new polysulfide-induced lithium dendrite formation mechanism: the migration of polysulfides away from the anode drags out lithium protrusions through localized lattice distortion of the lithium anode and traps lithium ions in the surrounding electrolyte, leading to lithium dendrite formation. The Li-S battery, constructed using the composite of cotton-derived Fe3C-MWCNTs and graphene that serves as both the sulfur host and the anode interlayer, exhibits exceptional cycling stability, impressive capacity retention, and effective mitigation of lithium dendrite formation. The findings offer valuable strategies to prevent lithium dendrite formation and enhance understanding of lithium dendrite growth in Li-S batteries.

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

The rapid evolution in materials science has resulted in a significant interest in high-entropy alloys (HEAs) for their unique properties. This study focuses on understanding both quaternary and quinary body-centered cubic (BCC) of 12 refractory-based HEAs, and on analysis of their electronic structures, lattice distortions, mechanical, and thermal properties. A comprehensive assessment is undertaken by means of density functional theory (DFT)-based first principles calculations. It is well known that multiple constituents lead to notable lattice distortions, especially in quinary HEAs. This distortion, in turn, has significant implications on the electronic structure that ultimately affect mechanical and thermal behaviors of these alloys such as ductility, lattice thermal conductivity, and toughness. Our in-depth analysis of their electronic structures revealed the role of valence electron concentration and its correlation with bond order and mechanical properties. Local lattice distortion (LD) was investigated for these 12 HEA models. M1 (WTiVZrHf), M7 (TiZrHfW), and M12 (TiZrHfVNb) have the highest LD whereas the models M3 (MoTaTiV), M5 (WTaCrV), M6 (MoNbTaW), and M9 (NbTaTiV) have the less LD. Furthermore, we investigated the thermal properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), and dominant phonon wavelength (λdom). The NbTaTiV(M9) and TiVNbHf(M10) models have significantly reduced lattice thermal conductivities (κL). This reduction is due to the mass increase and strain fluctuations, which in turn signify lattice distortion. The findings not only provide an understanding of these promising materials but also offer guidance for the design of next-generation HEAs with properties tailored for potential specific applications.

Theoretical studies on the local structure and spin Hamiltonian parameters for Cu2+ ions in LiTaO3 crystal.

The local structure and spin Hamiltonian parameters (SHPs) g factors (gx , gy , gz ) and the hyperfine structure constants (Ax , Ay , Az ) for Cu2+ doped in the LiTaO3 crystal are theoretically investigated by the perturbation formulas for a 3d9 ion under rhombically elongated octahedral based on the cluster approach. The impurity Cu2+ was assumed to occupy the host trigonally-distorted octahedral Li+ site and experience the Jahn-Teller (JT) distortion from the host trigonal octahedral [TaO6 ]10- to the impurity rhombically elongated octahedral [CuO6 ]10- . Based on the calculations, the impurity-ligand bond lengths parallel and perpendicular to the C2 -axis are found to be R|| (≈ 2.305 Å) and R⊥ (≈ 2.112 Å) for the studied [CuO6 ]10- cluster, with the planar bond angle θ (≈ 78.2°). Meanwhile, the ground-state wave function for Cu2+ center in LiTaO3 was also obtained. The calculated SHPs based on the above local lattice distortions agree well with the experimental data, and the results are discussed.

Crystallization of polarons through charge and spin ordering transitions in 1T-TaS2

The interaction of electrons with the lattice in metals can lead to reduction of their kinetic energy to the point where they may form heavy, dressed quasiparticles—polarons. Unfortunately, polaronic lattice distortions are difficult to distinguish from more conventional charge- and spin-ordering phenomena at low temperatures. Here we present a study of local symmetry breaking of the lattice structure on the picosecond timescale in the prototype layered dichalcogenide Mott insulator 1T-TaS2 using X-ray pair-distribution function measurements. We clearly identify symmetry-breaking polaronic lattice distortions at temperatures well above the ordered phases, and record the evolution of broken symmetry states from 915 K to 15 K. The data imply that charge ordering is driven by polaron crystallization into a Wigner crystal-like state, rather than Fermi surface nesting or conventional electron-phonon coupling. At intermediate temperatures the local lattice distortions are found to be consistent with a quantum spin liquid state.

Investigations on electric properties and domain structures of Nd-doped 0.70Pb(Mg1/3Nb2/3)O3–0.30PbTiO3 relaxor ferroelectric ceramics with high piezoelectric properties

Although rare earth neodymium (Nd) doping is common in Pb(Mg1/3Nb2/3)O3–PbTiO3 (PMN–PT) single crystals, it is rarely reported in PMN–PT ceramics. To explore the effect of Nd doping on PMN–PT ceramics, PMN–30PT:xNd3+ (x = 0%, 1%, 2%, and 3%) relaxor ferroelectric ceramics were fabricated using a solid-state method via two-step sintering. An enhanced piezoelectric charge coefficient (d33) of ~870 pC/N and a high piezoelectric strain coefficient (d33⁎) of ~1025 pm/V were achieved for x = 2%. Through Rayleigh analysis of polarization–electric field (P–E) hysteresis loops under small electric fields, it was found that the dielectric property was mainly influenced by the intrinsic contribution (local lattice distortion). Furthermore, by investigating domain configurations, high piezoelectric properties were found to be associated with the domain size reduction and local structural heterogeneity. The results indicate that the PMN–30PT:xNd3+ ceramics is a promising material for electronic devices, and that rare earth Nd doping is an efficient strategy for improving the electronic performance of Pb-based relaxor ferroelectrics.

Microstructural Insights into Performance Loss of High-Voltage Spinel Cathodes for Lithium-ion Batteries.

Spinel-structured LiNix Mn2-x O4 (LNMO), with low-cost earth-abundant constituents, is a promising high-voltage cathode material for lithium-ion batteries. Even though extensive electrochemical investigations have been conducted on these materials, few studies have explored correlations between their loss in performance and associated changes in microstructure. Here, down to the atomic scale, the structural evolution of these materials is investigated upon the progressive cycling of lithium-ion cells. Transgranular cracking is revealed to be a key feature during cycling; this cracking is initiated at the particle surface and leads to the penetration of electrolytes along the crack path, thereby increasing particle exposure to the electrolyte. The lattice structure on the crack surface shows spatial variances, featuring a top layer of rock-salt, a sublayer of a Mn3 O4 -like arrangement, and then a mixed-cation region adjacent to the bulk lattice. The transgranular cracking, along with the emergence of local lattice distortion, becomes more evident with extended cycling. Further, phase transformation at primary particle surfaces and void formation through vacancy condensation is found in the cycled samples. All these features collectively contribute to the performance degradation of the battery cells during electrochemical cycling.

An ambient ductile VNbTa refractory medium-entropy alloy with super rolling formability

Refractory multiple-principal element alloys (RMEAs) systems have drawn particular attentions in recent years due to their great potential for high-temperature application. However, most of RMEAs exhibit tensile brittleness, oxidation, and phase decomposition, which limit their potential applications. Hence, developing new RMEAs with excellent ductility has become one of the urgent tasks for RMEAs’ applications. Here, a ductile VNbTa equiatomic RMEA has been fabricated by vacuum arc melting. The VNbTa alloy exhibits high tension strength (σ0.2 = 1033 MPa), outstanding fracture elongation (εf >19 %), super rolling formability (>80 % thickness reduction), and work hardening at room temperature (RT). The high strength of VNbTa alloy is mainly associated with solid solution strengthening and local lattice distortion induced by the misfits of atomic sizes and mechanical moduli of various elements. The super formability of VNbTa alloy attributes to the mobility of a/2<1 1 1>-type dislocations and the formation of kink bands at RT. This study not only clarifies the phase stability, lattice distortion, strengthening, elastic and plastic mechanisms of the ductile VNbTa alloy by combining experiments and theoretical calculations, but also provides more helpful information to design RMEAs with superior ductility at room temperature.