First-principles Calculations Research Articles

Investigating the Structure of Defects in Heterometallic Zeolitic Imidazolate Frameworks ZIF-8(Zn/Cd) and Its Interaction with CO2 Using First-Principle Calculations

Inducing defect in metal-organic frameworks (MOFs) is one of the strategies to modify the structure and properties of this functional material. Defect may occur in a pristine MOF due to missing organic linkers, metal centres and/or other structural behaviours. In this study, the structure of defects in multicomponent MOFs especially heterometallic MOFs of zeolitic imidazolate framework (ZIF-8(Zn/Cd)) was examined to unveil the possible preference defect formation due to missing 2-methylimidazolate (MeIm) and metal centres of Cd2+ and Zn2+. Assuming defect formation due to the reaction between ZIF-8(Zn/Cd) and water, MeIm linker removal is energetically lower than removing metal centres of either Cd2+ or Zn2+. But, the MeIm linker is easier to be removed when it is connected to Cd2+ (Cd-MeIm-Cd) than when it is connected to Zn2+ (Zn-MeIm-Zn). Defect in ZIF-8(Zn/Cd) affects the band gap energy to give slightly lower value than it in pristine ZIF-8(Zn/Cd). Non-covalent interaction (NCI) and interaction region indicator (IRI) analyses were also performed to indicate possible intermolecular forces such as van der Waals and attractive forces present in non-defective and defective ZIF-8(Zn/Cd). The presence of defects in mixed-metal ZIF-8(Zn/Cd) was also tested for its potential use on CO2 adsorption. The interaction energy of CO2 inside defective ZIF-8(Zn/Cd) indicates an exothermic behaviour where CO2 molecule has a preference to be adsorbed inside the framework. This is especially when the capping agents at the defective ZIF-8(Zn/Cd) sites are removed to give open metal sites. This study provides insight how defects in multicomponent MOFs might presence affecting the structural and properties changes. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Van der Waals Stacking-Determined Polymorphs of Quasi-One-Dimensional BiSCl Grown by Chemical Vapor Deposition.

We report chemical vapor deposition (CVD) synthesis of two quasi-one-dimensional (quasi-1D) polymorphs of BiSCl, denoted by y-BiSCl and r-BiSCl. The length of the CVD samples can reach about 0.4 mm. Such quasi-1D samples of the two polymorphs can be readily separated into individual pieces for either characterization or application. The two polymorphs can be clearly differentiated by Raman spectroscopy. First-principles calculations and group analysis are used to assign each Raman peak to the corresponding vibrational mode. Ultraviolet-visible measurements on solution grown thin-film samples reveal that the two polymorphs exhibit significantly different band gaps of 2.08 eV (y-BiSCl) and 1.81 eV (r-BiSCl). First-principles calculation further shows that the interatomic chain binding energy is 18.1 meV/Å2, confirming that the van der Waals stacking determines the difference in their band gaps. Our findings highlight the possibility of realizing the desired functionalities in quasi-1D materials by controlling stacking orientation.

Ferroelectricity Induced by a Combination of Crystallographic Chirality and Axial Vector.

Ferroelectric materials compatible with magnetism and/or conductive properties provide a platform for exploring unconventional phenomena, such as the magnetoelectric effect, nonreciprocal responses, and nontrivial superconductivity. Though recent studies on multiferroics have offered several approaches, the search for magnetic and/or conducting ferroelectric materials is still a challenging issue under the traditional "d0-ness" rule, refusing active d electrons. Here, we propose the emergence of ferroelectricity through a combination of crystallographic chirality and axial vector, accepting even non-d0 magnetic ions. This proposal is demonstrated in quasi-one-dimensional magnetic systems SrM2V2O8 (M = Ni, Mg, and Co). The ferroelectric phase transition is observed by measurements of neutron powder diffraction and dielectric properties in all compositions. Structural analyses and first-principles calculations indicate that these magnetic compounds are identified as proper-type ferroelectrics whose ferroelectric phase transition is achieved by spiral motions of crystallographic screw chains formed by edge-shared MO6 octahedra, considered as the combination of locally defined chirality and axial vector. Computationally predicted magnitude of spontaneous polarization of SrM2V2O8 reaches ∼100 μC/cm2, comparable to that of conventional ferroelectrics, despite the incorporation of non-d0 magnetic elements. The mechanism proposed in this study offers a unique approach to the exploration of new ferroelectrics beyond the traditional paradigms.

High ionic conductivity materials Li3YBr6 and Li3LaBr6 for solid-state batteries: first-principles calculations

High ionic conductivity solid-state electrolytes are essential for powerful solid-state lithium-ion batteries. With density functional theory andab initiomolecular dynamics simulations, we investigated the crystal structures of Li3YBr6and Li3LaBr6. The lowest energy configurations with uniform distribution of lithium ions were identified. Both materials have wide electrochemical stability windows (ESW): 2.64 V and 2.57 V, respectively. The experimental ESW for Li3YBr6is 2.50 V. Through extrapolating various temperature diffusion results, the conductivity of Li3YBr6was obtained at room temperature, approximately 3.9 mS cm-1, which is comparable to the experimental value 3.3 mS cm-1. Li3LaBr6has a higher conductivity, a 100% increase compared with Li3YBr6. The activation energies of Li3YBr6and Li3LaBr6through the Arrhenius plot are 0.26 eV and 0.24 eV, respectively, which is also close to the experimental value of 0.30 eV for Li3YBr6. This research explored high ionic conductivity halide materials and will contribute to developing solid-state lithium-ion batteries.

Chemiresistive effect of p-type delafossite CuScO2 microsheets to gaseous alcohols.

The chemiresistive effect of an oxide significantly influences its electrical properties, which depend greatly on the interactions between the ambient gas molecules and the solid surface, including the gas adsorption and charge transfer still challenging to be clarified. In this work, we investigate the chemiresistive effect of the p-type delafossite CuScO2 microsheets by comparing their responses to various gaseous alcohols, which increase with an approximately linear relationship with the length of straight carbon chains from methanol to n-hexanol. A new mechanism is proposed to elucidate such a dramatic trend of observed chemiresistive change based on the first-principles calculations and test results. The increasing carbon chain length modulates the adsorption configuration and provides supplementary routes for electron transfer, which is assumed to account for the observed chemiresistive effect. This work may provide a novel perspective for the investigation and development of more advanced functional oxides for electrical applications.

Ti3O MOenes: Quantum Spin Hall Effect and Promising Semiconductors for Light-Harvesting.

The continuous pursuit of novel two-dimensional (2D) materials with intriguing properties has been a driving force in advancing various scientific and technological frontiers. Here, based on a wide range of first-principles calculations, we predicted the existence of a novel family of 2D transition-metal oxides, the Ti3O MOenes (MXene-like 2D transition oxides), and determined its distinctive electronic and topological properties. A pair of 2D antiferromagnetic (AFM) Dirac points precisely located at the Fermi level in the absence of spin-orbit coupling (SOC) is observed in the 1T-Ti3O monolayer. Moreover, upon halogenation on a bare monolayer, 1T-Ti3OCl3 and 1T-Ti3OBr3 monolayers display the quantum spin Hall (QSH) effect with nontrivial helical edge states within the gapless bulk states. Specifically, single layer 1T-Ti3OF3 behaves as an indirect semiconductor with a gap of 0.81 eV, exhibiting a strong light-harvesting capability. The indirect-gap feature can be switched to a direct one by only exerting a small tensile strain of 1.5%. These findings broaden emerging phenomena in a rich family of MOenes, suggesting a novel platform for the development of next-generation nanodevices.

Electronic and optical properties of the GeS/GeSe heterostructure tuned by in-plane strain

Constructing new two-dimensional (2D) van der Waals (vdW) heterostructures has been widely employed as a convenient and effective strategy for tuning the optoelectronic properties, which is of great significance for applications in integrated nano-optoelectronic devices. In this work, we design a GeS/GeSe vdW heterostructure and systematically investigate its electronic and optical properties by using first-principles calculations. Our results indicate that the pristine GeS/GeSe heterostructure possesses an indirect band gap (∼0.98 eV) and exhibits an intrinsically type-I band alignment. Furthermore, the optoelectronic properties of the GeS/GeSe heterostructure can be effectively modulated by applying in-plane strain. Specifically, an indirect to direct band gap transition and a type-I to type-II band alignment transition can be synchronously realized, when the tensile strain along zigzag direction reaches 2%. Furthermore, the calculated dielectric function also reveals an obvious strain effect on the optical properties of the GeS/GeSe heterostructure. The light absorption coefficient of the GeS/GeSe heterostructure along the zigzag direction can reach to 106 cm−1 level, as the compressive in-plane strain reaches −5%. These findings are expected to play a guidance role in the future design of the optoelectronic devices based on 2D anisotropic heterostructures.

Thermodynamically spontaneously intercalated H3O+ enables LiMn2O4 with enhanced proton tolerance in aqueous batteries

LiMn2O4 (LMO) is an attractive positive electrode material for aqueous lithium-ion batteries (ALIBs), but its inferior cycle performance limits the practical application. The degradation mechanism of LMO in ALIBs is still unclear, resulting in inability to predictably improve its structural stability. The electrode/electrolyte interface is believed to play an important role in electrode degradation. However, the interactions of the water-containing electrode/electrolyte interface of LMO are underexplored. In this work, we demonstrate the insertion of H3O+ into LMO during cycling in aqueous electrolyte and elucidate the paradoxical effects of H3O+. The crystal H3O+ enhances the structural stability of LMO by forming a gradient Mn4+-rich protective shell, but an excess amount of crystal H3O+ leads to poor Li+ conductivity, resulting in rapid capacity fading. Combining electrochemical analyses, structural characterizations, and first-principles calculations, we reveal the intercalation of H3O+ into LMO and its associated mechanism on the structural evolution of LMO. Furthermore, we regulate the crystal H3O+ content in LMO by modifying the hydrogen bond networks of aqueous electrolyte to restrict H2O molecule activity. This approach utilizes an appropriate amount of crystal H3O+ to enhance the structural stability of LMO while maintaining sufficient Li+ diffusion.

Negative thermal expansion in hexagonal VF3 predicted by first-principles calculation

Abstract Searching negative thermal expansion (NTE) materials is challenging. Herein, hexagonal VF3 is predicted as a new NTE material for the first time. VF3 displays NTE property in the temperature range from 0 to 380 K, and the minimum NTE coefficient(α) is approximately -4.68×10-6 K-1 at 120 K. The NTE mechanism was ascribed to the vibrations of F atom with larger atomic displacement parameters, which dominates the negative Grüneisen parameters. The difference of minimum NTE coefficient between VF3 and TiF3 might be caused by their different chemical bond strength between Ti-F and V-F. This research provides a deeper understanding between NTE and crystal structure.

Lithium-modified B3C2P3 monolayer as a promising medium for reversible hydrogen storage

Although two-dimensional (2D) materials have been extensively studied as hydrogen storage media, the search for 2D materials with high hydrogen storage capacity and reversible hydrogen storage properties at room temperature remains challenging. In this context, B3C2P3 monolayer with Li modification is studied systematically by first-principles calculation. We find that Li-modified B3C2P3 monolayer can achieve a high hydrogen storage capacity of 8.99 wt% with an average adsorption energy of −0.23 eV/H2. Three of the H2 molecules are adsorbed around the Li atom, while the fourth H2 molecule is adsorbed above the buckled P atom due to the constricted space around the Li atom. Not only metal Li atoms but also the buckled substrate plays an important role in hydrogen adsorption, indicating that buckled 2D materials are more interesting and promising in hydrogen storage than flat 2D materials. The average desorption temperature (TD) calculated by van't Hoff formula is 293.84 K, which is very close to room temperature. In addition, at room temperature, the structure of hydrogen adsorption is stable at a low pressure of 3.21 MPa, suggesting a broad application prospect of in reversible hydrogen storage.

The magnetic properties, flat and Dirac bands of two-dimensional room-temperature ferromagnetic Kagome material Mn3Sn3Se2

The Kagome lattice is rich in unique electronic and magnetic properties, such as flat band, superconductivity, charge density waves, and so on. In this paper, the magnetic properties, flat and Dirac bands of monolayer Mn3Sn3Se2 with Kagome lattice are investigated based on first-principles calculations. A total of four magnetic configurations are considered, and the intrinsic ground state of Mn3Sn3Se2 is identified as the ferromagnetic state. Strain has a significant effect on its magnetic ground state, which changes to an in-plane AFM state when the tensile strain exceeds 5 %. Monolayer Mn3Sn3Se2 has an out-of-plane magnetic anisotropy of up to 0.777 meV, and the Curie temperature is 528 K. The band structure of the FM state is shown to be metallic, and spin polarized flat and Dirac bands appear near the Fermi level, which are degenerate. Monolayer Mn3Sn3Se2 changes to half-metallic when a strain of 1%–2% is applied. Strain and correlation effects can significantly alter the flatness of flat band and the relative energy with Dirac bands. These results not only enrich the family of two-dimensional ferromagnets, but also provide a reference for studying the regulation of flat and Dirac bands.

Giant Enhancement of Hole Mobility for 4H-Silicon Carbide through Suppressing Interband Electron-Phonon Scattering.

4H-silicon carbide (4H-SiC) possesses a high Baliga figure of merit, making it a promising material for power electronics. However, its applications are limited by low hole mobility. Herein, we found that the hole mobility of 4H-SiC is mainly limited by the strong interband electron-phonon scattering using mode-level first-principles calculations. Our research indicates that applying compressive strain can reverse the sign of crystal-field splitting and change the ordering of electron bands close to the valence band maximum. Therefore, the interband electron-phonon scattering is severely suppressed and the electron group velocity is significantly increased. The out-of-plane hole mobility of 4H-SiC can be greatly enhanced by ∼200% with 2% uniaxial compressive strain applied. This work provides new insights into the electron transport mechanisms in semiconductors and suggests a strategy to improve hole mobility that could be applied to other semiconductors with hexagonal crystalline geometries.

Efficient Charge Transfer in Graphene/CrOCl Heterostructures by van der Waals Interfacial Coupling.

Due to the large volume of exposed atoms and electrons at the surface of two-dimensional materials, interfacial charge coupling has been proven as an efficient strategy to engineer the electronic structures of two-dimensional materials assembled in van der Waals heterostructures. Recently, heterostructures formed by graphene stacked with CrOCl have demonstrated intriguing quantum states, including a distorted quantum Hall phase in the monolayer graphene and the unconventional correlated insulator in the bilayer graphene. Yet, the understanding of the interlayer charge coupling in the heterostructure remains challenging. Here, we demonstrate clear evidences of efficient hole doping in the interfacial-coupled graphene/CrOCl heterostructure by detailed Raman spectroscopy and electrical transport measurements. The observation of significant blue shifts and stiffness of graphene Raman modes quantitatively determines the concentration of hole injection of about 1.2 × 1013 cm-2 from CrOCl to graphene, which is highly consistent with the enhanced conductivity of graphene. First-principles calculations based on density functional theory reveal that due to the large work function difference and the electronegativity of Cl atoms in CrOCl, the electrons are efficiently transferred from graphene to CrOCl, leading to hole doping in graphene. Our findings provide clues for understanding the exotic physical properties of graphene/CrOCl heterostructures, paving the way for further engineering of quantum electronic states by efficient interfacial charge coupling in van der Waals heterostructures.

Triaxial strain enhanced thermoelectric performance and conversion efficiency in Tl3TaSe4

Thermoelectric (TE) materials have garnered significant attention due to their potential in converting waste heat into useful electrical energy. Strain engineering has emerged as a promising strategy for tailoring the properties of materials, offering opportunities to optimize TE performance. In this study, we employ first-principles calculations to investigate the electronic and thermal transport properties of cubic Tl3TaSe4 under triaxial strain. Our results demonstrate that tensile strain can reduce the effective mass of carriers and contribute to high carrier mobility. The phonon calculation and AIMD simulation reveal excellent dynamic stability and thermal stability of Tl3TaSe4 both with and without strain. The red shift phenomenon of phonon vibration modes and the higher portion of phonon DOS in the low frequency region indicate that tensile strain enhances the anharmonicity of Tl3TaSe4. In addition, triaxial tensile strain can effectively reduce the heat capacity, group velocity, and phonon lifetime, while enhancing the anharmonicity of Tl3TaSe4, which contributes to the lower κl. Compared to the condition without strain, the room temperature κl of Tl3TaSe4 under 1 % and 2 % tensile strain is reduced by about 43 % and 79 %, respectively. Furthermore, the tensile strain exhibits a positive enhancement effect on the ZT value of Tl3TaSe4. At 700 K, the optimal ZT values of p-type and n-type Tl3TaSe4 under 2 % tensile strain are 1.31 and 0.94, respectively, which are three times higher than that of 0.4 and 0.33 without strain. Finally, the TE conversion efficiency of Tl3TaSe4 under 2 % tensile strain is 6.8 %, which is higher than BiCuSeO and α-Cu2+xSe, and comparable to SnSe. Our results demonstrate the effectiveness of triaxial tensile strain in enhancing the phonon scattering, reducing the κl, and improving the TE properties of Tl3TaSe4.

Oxygen-assisted enhancing magnetism of cobalt-doped MoS2 and MoS2/graphene by first-principles calculation

The electronic structure and the magnetic properties are performed on Co doped MoS2 (MoS2-Co) and Co doped MoS2/graphene (MoS2/Gr-Co) systems based on the first principles calculations. When two Mo atoms are substituted by two Co atoms, the magnetic moments of two Co co-doped MoS2 (MoS2-2Co) and MoS2/Gr (MoS2/Gr-2Co) are 5.96 µB and 6.40 µB. The magnetic moment of MoS2-2Co increases by 0.44 µB and the transition from half-metal to metal occurs after introducing the graphene layer. Further introducing an O atom in MoS2-2Co and MoS2/Gr-2Co, the hybridization between Co-3d and O-2p is significantly stronger than that between Co-3d and S-3p.

Study of Mo3NiB3 and Mo2NiB2 cermets by first-principles calculation and experiment

In this work, the mechanical properties of Mo3NiB3 and Mo2NiB2 phases in Mo-Ni-B cermets were studied. The first-principles calculation results demonstrate the thermodynamic and mechanical stability of both Mo3NiB3 and Mo2NiB2. Among them, Mo2NiB2 shows superior stability and toughness compared to Mo3NiB3. On the other hand, the Young’s modulus and hardness values of Mo3NiB3 are higher than those of Mo2NiB2. Mo3NiB3 exhibits enhanced isotropy and stronger covalent bonding properties, as confirmed by DOS and Mulliken analysis. Further research shows that Mo3NiB3 has brittleness (B/G = 1.586) and high Vickers hardness (22.3 GPa), indicating its potential use as a wear-resistant material. To validate the accuracy of the theoretical calculations, Mo3NiB3 and Mo2NiB2 cermets were fabricated through vacuum hot pressing sintering, followed by comprehensive analysis of their microstructure and mechanical properties. Specifically, the experimentally measured compressive strength and hardness values of Mo3NiB3 (3213.2 MPa and 3264.2 HV0.3, respectively) were closely matched by the theoretical predictions. Notably, these experimental findings are in good agreement with the theoretically calculated values. This investigation provides reference value for a more in-depth analysis of the mechanical properties of Mo-Ni-B cermets, provides a theoretical and practical basis for its application in the field of materials, and promotes the development of Mo-Ni-B cermets materials.

The delicate coupling between magnetism and magneto-transport in Fermi-energy-adjusted MnBi2Te4 crystals

We explored the coupling between magnetic and magneto-transport properties in MnBi2Te4 crystals with Fermi energy EF ranging from 10 to 100 meV in the conduction band. Electrical, magnetic, and magneto-transport measurements reveal distinct behaviors depending on EF. At lower EF values (10 meV), MnBi2Te4 exhibits degenerate-semiconductor-like electrical transport and ferrimagnetism, with weak coupling between magneto-resistance and ferrimagnetism. In contrast, MnBi2Te4 displays metallic transport and antiferromagnetism (AFM) at higher Fermi energies, with magneto-resistance strongly coupled to antiferromagnetism and canted antiferromagnetism under a large external magnetic field. Remarkably, Hall measurements demonstrate a pronounced anomalous Hall resistivity (AHR) when the EF of MnBi2Te4 is 10 meV, larger than that reported for other bulk MnBi2Te4 crystals in the literature. Significant AHR is attributed to the Berry-phase effect in electronic-band structure based on first-principles calculation. The evolution of magnetic and magneto-transport properties in EF shifted MnBi2Te4 can be semi-quantitatively explained by the Ruderman–Kittel–Kasuya–Yosida interaction between neighboring MnTe layers. Our work suggests that the strongly Fermi-energy-sensitive magneto-transport properties observed in MnBi2Te4 may be useful in developing magnetic sensors/detectors.

Two-Dimensional M-Chalcogene Family with Tunable Superconducting, Topological, and Magnetic Properties.

An interesting question is whether chalcogen atoms can emulate the role of carbon or boron elements stabilized between two transition metal layers, as observed in MXenes or MBenes. Here, we predict a new family of two-dimensional ternary compounds M4XY2 (where M = Pd, Y, Zr, etc.; X = S, Se, Te; and Y = Cl, Br, I), named M-chalcogene. Through first-principles calculations, we reveal diverse physical properties in these compounds, including superconducting, topological, and magnetic characteristics, where the bilayer transition metals play crucial roles. Moreover, the expected helical edge states and superconducting transition temperatures in Pd4SCl2 can be finely tuned by strains. Additionally, the Ti4SCl2 is predicted to be a topological insulator and shows promise as a gas sensor candidate for certain exotic gases. Our findings expand two-dimensional material families and provide promising platforms for diverse physical phenomena with efficient tunability by external stimuli for various applications.

Endless Dirac nodal lines and high mobility in kagome semimetal Ni3In2Se2 : a theoretical and experimental study

Kagome-lattice crystal is crucial in quantum materials research, exhibiting unique transport properties due to its rich band structure and the presence of nodal lines and rings. Here, we investigate the electronic transport properties and perform first-principles calculations for Ni3In2Se2kagome topological semimetal. First-principles calculations of the band structure without the inclusion of spin-orbit coupling (SOC) shows that three bands are crossing the Fermi level (EF), indicating the semi-metallic nature. With SOC, the band structure reveals a gap opening of the order of 10 meV.Z2index calculations suggest the topologically nontrivial natures (ν0;ν1ν2ν3) = (1;111) both without and with SOC. Our detailed calculations also indicate six endless Dirac nodal lines and two nodal rings with aπ-Berry phase in the absence of SOC. The temperature-dependent resistivity is dominated by two scattering mechanisms:s-dinterband scattering occurs below 50 K, while electron-phonon (e-p) scattering is observed above 50 K. The magnetoresistance (MR) curve aligns with the theory of extended Kohler's rule, suggesting multiple scattering origins and temperature-dependent carrier densities. A maximum MR of 120% at 2 K and 9 T, with a maximum estimated mobility of approximately 3000 cm2V-1s-1are observed. Ni3In2Se2is an electron-hole compensated topological semimetal, as we have carrier density of electron (ne) and hole (nh) arene≈nh, estimated from Hall effect data fitted to a two-band model. Consequently, there is an increase in the mobility of electrons and holes, leading to a higher carrier mobility and a comparatively higher MR. The quantum interference effect leading to the two dimensional (2D) weak antilocalization effect (-σxx∝ln(B)) manifests as the diffusion of nodal line fermions in the 2D poloidal plane and the associated encircling Berry flux of nodal-line fermions.

Machine-Learning-Assisted Design of Novel TiZrNbVAl Refractory High-Entropy Alloys with Enhanced Ductility

Refractory high-entropy alloys (RHEAs) typically exhibit excellent high-temperature strength but limited ductility. In this study, a comprehensive machine learning strategy with integrated material knowledge is proposed to predict the elongation of TiZrNbVAl RHEAs. By referring to the ductility theories, a set of cost-effective material features is developed with various mathematical forms of thermodynamic parameters. These features are proven to effectively incorporate material knowledge into ML modeling. They also offer potential alternatives to those obtained from costly first-principles calculations. Based on Pearson correlation coefficients, the linear relationships between pairwise features were compared, and the seven key features with the greatest impact on the model were selected for ML modeling. Regression tasks were performed to predict the ductility of TiZrNbVAl, and the CatBoost gradient boosting algorithm exhibiting the best performance was eventually selected. The established optimized model achieves high predictive accuracies exceeding 0.8. These key features were further analyzed using interpretable ML methods to elucidate their influences on various ductility mechanisms. According to the ML results, different compositions of TiZrNbVAl with excellent tensile properties were prepared. The experimental results indicate that Ti44Zr24Nb17V5Al10 and Ti44Zr26Nb8V13Al9 both exhibited ultimate tensile strengths of approximately 1180 MPa and elongations higher than 21%. They verified that the ML strategy proposed in this study is an effective approach for predicting the properties of RHEAs. It is a potential method that can replace costly first-principles calculations. Thermodynamic parameters have been shown to effectively predict alloy ductility to a certain extent.