First-principles Calculations Research Articles

Magnetic properties of the Co-doped MnNiGe system in high magnetic field

High-field magnetic properties of the Co-doped MnNiGe system, Mn0.9Co0.1NiGe, which undergoes a ferromagnetic and structural phase transition at Tt= 215 K, were investigated. Additionally, first-principles calculations were performed on Mn0.875Co0.125NiGe. The magnetic field, μ0H, dependence of magnetization, M(μ0H), of Mn0.9Co0.1NiGe saturates at ∼73 A⋅m2⋅kg−1 below Tt and shows significant hysteresis in the range of 215 ≤T≤ 230 K due to the magnetic-field-induced structural phase transition. The isothermal magnetic entropy change, ΔS, peaks around Tt, reaches -79.7 J⋅K−1⋅kg−1 for Δμ0H = 30 T. The density of states (DOS) calculated for Mn0.875Co0.125NiGe in the paramagnetic-hexagonal phase (Tt<T) exhibits a peak at the Fermi energy, EF, with significant contributions from the Mn 3d orbitals. In the ferromagnetic-orthorhombic phase, DOS at EF is suppressed, indicating that the structural phase transition at Tt in this system is primarily driven by the band Jahn-Teller effect.

High-throughput data-driven machine learning prediction of thermal expansion coefficients of high-entropy solid solution carbides

Recent advances in machine learning and the expanding availability of materials data have enabled significant developments in materials science. In this study, novel configurations of high-entropy ceramic (HEC) materials were explored by predicting their coefficient of thermal expansion (CTE) using machine learning (ML) and high-throughput screening. A machine learning model was built using 3360 datasets containing the thermodynamic, elastic, and thermophysical properties of HEC with carbide configurations of (Ti0.2Ta0.2X0.2Y0.2Z0.2)C. The high correlation of the bulk and Young's moduli, and cohesive energy features with the CTE facilitated its prediction. The random forest (RF) and neural network (NET)-based models successfully reproduced the CTE reported in existing experimental and theoretical studies. Overall, first-principles calculation was implemented to configure a database for HEC and a new ML application method is proposed.

Study on the structure, elasticity, and thermal conductivity of orthocarbonate Sr2CO4

Orthocarbonate Sr2CO4 is a recently discovered Sr-carbonate that plays a crucial role in understanding the global long-term carbon cycle. In this work, the structure, equation of state, elasticity, and thermal conductivity of Sr2CO4 were studied by first-principles calculations. The results show that the surfaces of the SrO9 and SrO11 polyhedrons, which make up Sr2CO4, are composed of triangles and quadrangles. By comparison with other alkaline earth metal orthocarbonates, SrCO3 polymorphs, and the Preliminary Reference Earth Model (PREM), Sr2CO4 is found to be a carbonate with high density, low wave velocity, low anisotropy, and low thermal conductivity in the entire Earth’s mantle. This study may help to understand the high-pressure behavior of alkaline earth metal orthocarbonates in the Earth’s interior.

Signature of excitonic insulators in phosphorene nanoribbons

Phosphorene is a recently developed two-dimensional (2D) material that has attracted tremendous attention because of its unique anisotropic optical properties and quasi-one-dimensional (1D) excitons. We use first-principles calculations combined with the maximally localized Wannier function tight binding Hamiltonian and Bethe–Salpeter equation (BSE) formalism to investigate quasiparticle effects of 2D and quasi-1D blue and black phosphorene nanoribbons. Our electronic structure calculations shows that both blue and black monolayered phases are semiconductors. On the other hand black phosphorene zigzag nanoribbons are metallic. Similar behavior is found for very thin blue phosphorene zig-zag and armchair nanoribbon. As a general behavior, the exciton binding energy decreases as the ribbon width increases, which highlights the importance of quantum confinement effects. The solution of the BSE shows that the blue phosphorene monolayer has an exciton binding energy four times higher than that of the black phosphorene counterpart. Furthermore, both monolayers show a different linear optical response with respect to light polarization, as black phosphorene is highly anisotropic. We find a similar, but less pronounced, optical anisotropy for blue phosphorene monolayer, caused exclusively by the quasi-particle effects. Finally, we show that some of the investigated nanoribbons show a spin-triplet excitonic insulator behavior, thus revealing exciting features of these nanoribbons and therefore provides important advances in the understanding of quasi-one dimensional phosphorus-based materials.

Domain wall magnetic tunnel junction-based artificial synapses and neurons for all-spin neuromorphic hardware

We report a breakthrough in the hardware implementation of energy-efficient all-spin synapse and neuron devices for highly scalable integrated neuromorphic circuits. Our work demonstrates the successful execution of all-spin synapse and activation function generator using domain wall-magnetic tunnel junctions. By harnessing the synergistic effects of spin-orbit torque and interfacial Dzyaloshinskii-Moriya interaction in selectively etched spin-orbit coupling layers, we achieve a programmable multi-state synaptic device with high reliability. Our first-principles calculations confirm that the reduced atomic distance between 5d and 3d atoms enhances Dzyaloshinskii-Moriya interaction, leading to stable domain wall pinning. Our experimental results, supported by visualizing energy landscapes and theoretical simulations, validate the proposed mechanism. Furthermore, we demonstrate a spin-neuron with a sigmoidal activation function, enabling high operation frequency up to 20 MHz and low energy consumption of 508 fJ/operation. A neuron circuit design with a compact sigmoidal cell area and low power consumption is also presented, along with corroborated experimental implementation. Our findings highlight the great potential of domain wall-magnetic tunnel junctions in the development of all-spin neuromorphic computing hardware, offering exciting possibilities for energy-efficient and scalable neural network architectures.

Investigation of stabilization and survival of skyrmion vortices in the presence of magnetic field disorder in two-dimensional lattices: a case study for Janus dichalcogenides

Due to the lack of inversion symmetry, very large Dzyaloshinskii–Moriya interaction (DMI) has been reported for a series of Janus monolayers of manganese dichalcogenides within the framework of first-principles calculations (Liang et al 2020 Phys. Rev. B 101 184401). However, from the viewpoint of potential applications, the current ongoing research mainly focuses on the magnetism in pristine two-dimensional (2D) materials exhibiting non-zero DMI, and the effects of disorder in such systems remain an open problem since the influence of randomness may create some drastic effects on the magnetism of low dimensional systems. Here, we present Monte Carlo simulation results regarding the magnetic properties of a 2D manganese based Janus dichalcogenide material MnSTe in the presence of quenched random magnetic fields where the local field variables have been sampled from a Gaussian distribution. For the selected benchmark material, it has been found that the magnetic skyrmion vortexes emerging at (10 K, 3 T) may survive in the presence of weak and moderate quenched randomness, which is important from the viewpoint of technological applications. In both the pristine and random field cases, the stabilization of magnetic skyrmions are achieved by the major contribution of the ferromagnetic exchange energy to the total energy of the system, and the materials exhibiting large DMI/exchange ratios may exhibit resilient magnetic skyrmion vortexes in the presence of weak and moderate amount of randomness.

A moment tensor potential for lattice thermal conductivity calculations of α and β phases of Ga2O3

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of first-principles calculations. Moment tensor potentials (MTPs) are among the most efficient and accurate models in this regard. In this study, we demonstrate the application of MTP to the calculation of the lattice thermal conductivity of α and β-Ga2O3. Although MTP is commonly employed for lattice thermal conductivity calculations, the advantages of applying the active learning methodology for potential generation are often overlooked. Here, we emphasize its importance and illustrate how it enables the generation of a robust and accurate interatomic potential while maintaining a moderate-sized training dataset.

Computational exploration of two-dimensional vacancy-free boridene sheet and its derivatives: high stabilities and the promise for hydrogen evolution reaction

The recent synthesis of a two-dimensional (2D) MBene sheet, referred to as the boridene sheet (Mo4B6Tz), has ignited considerable interest in exploring 2D transition metal borides. Boridene has an ordered arrangement of metal vacancies, which are pivotal to its stability. Employing first-principles calculations, we explored the stable phases, electronic properties and catalytic abilities of boridene with different vacancy concentrations (Vm). Our results demonstrate that Vm significantly influences the cohesive energies of boridene sheets. Phonon spectrum and ab initio molecular dynamics simulations reveal the high stability of the vacancy-free boridene Mo6B6T6 (T = O, -OH), underscoring their potential for experimental realization. Substituting Mo atoms with Nb, Ta, or W enhances the structural stability of boridene sheets, leading to the identification of four stable variants: Nb6B6F6, Ta6B6F6, Ta6B6O6, and W6B6O6. These boridene sheets exhibit metallic behavior, with five structures displaying near-zero Gibbs free energy for hydrogen atom adsorption, indicating their potential as catalysts for the hydrogen evolution reaction. The uncovering of vacancy-free boridenes and their 2D derivatives greatly broadens the scope of the MBene family.

Strongly Bound Excitons and Anisotropic Linear Absorption in Monolayer Graphullerene.

Graphullerene is a novel two-dimensional carbon allotrope with unique optoelectronic properties. Despite significant experimental characterization and prior density functional theory calculations, unanswered questions remain as to the nature, energy, and intensity of the electronic and optical excitations. Here, we present first-principles calculations of the quasiparticle band structure, neutral excitations, and absorption spectra of monolayer graphullerene and bulk graphullerite, employing the GW-Bethe-Salpeter equation (GW-BSE) approach. We show that strongly bound excitons dominate the absorption spectrum of monolayer graphullerene with binding energies up to 0.8 eV, while graphullerite exhibits less pronounced excitonic effects. Our calculations also reveal a strong linear polarization anisotropy, reflecting the in-plane structural anisotropy from intermolecular coupling between neighboring C60 units. We further show that the presence of Mg atoms, crucial to the synthesis process, induces structural modifications and polarizability effects, resulting in a ∼1 eV quasiparticle gap renormalization and a reduction in the exciton binding energy to ∼0.6 eV.

Suppressing the oxygen-ionic conductivity and promoting the phase stability of the high-entropy rare earth niobates via Ta substitution

Improving and optimizing the target properties of ceramics via the high entropy strategy has attracted significant attention. Rare earth niobate is a potential thermal barrier coating (TBCs) material, but its poor high-temperature phase stability limits its further application. In this work, four sets of TBCs high-entropy ceramics, (Sm1/5Dy1/5Ho1/5Er1/5Yb1/5)(Nb1/2Ta1/2)O4 (5NbTa), (Sm1/6Dy1/6Ho1/6Er1/6Yb1/6Lu1/6)(Nb1/2Ta1/2)O4 (6NbTa), (Sm1/7Gd1/7Dy1/7Ho1/7Er1/7Yb1/7Lu1/7)(Nb1/2Ta1/2)O4 (7NbTa), (Sm1/8Gd1/8Dy1/8Ho1/8Er1/8Tm1/8Yb1/8Lu1/8) (Nb1/2Ta1/2)O4 (8NbTa) are synthesized using a solid-state reaction method at 1650 °C for 6 h. Firstly, the X-ray diffractometer (XRD) patterns display that the samples are all single-phase solid solution structures (space group C2/c). Differential scanning calorimetry (DSC) and the high-temperature XRD of 8NbTa cross-check that the addition of Ta element in 8HERN increases the phase transition temperature above 1400 °C, which can be attributed to that the Ta/Nb co-doping at B site introduces the fluctuation of the bond strength of Ta-O and Nb-O. Secondly, compared to high-entropy rare-earth niobates, the introduction of Ta atoms at B site substantially reduce thermal conductivity (reduced by 44 %, 800 °C) with the seven components high entropy ceramic as an example. The low thermal conductivity means strong phonon scattering, which may originate from the softening acoustic mode and flattened phonon dispersion in 5–8 principal element high entropy rare earth niobium tantalates (5–8NbTa) revealed by the first-principles calculations. Thirdly, the Ta/Nb co-doping in 5–8NbTa systems can further optimize the insulation performance of oxygen ions. The oxygen-ion conductivity of 8NbTa (3.31 × 10−6 S cm−1, 900 °C) is about 5 times lower than that of 8HERN (15.8 × 10−6 S cm−1, 900 °C) because of the sluggish diffusion effect, providing better oxygen barrier capacity in 5–8NbTa systems to inhibit the overgrowth of the thermal growth oxide (TGO) of TBCs. In addition, influenced by lattice distortion and solid solution strengthening, the samples possess higher hardness (7.51–8.15 GPa) and TECs (9.78 × 10−6 K−1–10.78 × 10−6 K−1, 1500 °C) than the single rare-earth niobates and tantalates. Based on their excellent overall properties, it is considered that 5–8NbTa can be used as auspicious TBCs.

Unveiling the secrets of the nickel-metal/alumina-ceramic interface during stretching: atomic and electronic insights

It is both great scientific and practical importance to explore the metal-ceramic interface properties at the atomic and electronic levels. In this paper, the bonding properties and failure mechanism of Ni (111)-Al2O3 (0001) interface with 1Al-, 2Al-and O-terminated have been comprehensively investigated by using the first-principles calculations. First, the size order of the three kinds of Ni-Al2O3 interface for work of adhesion (Wad) is O-terminated (6.59 J/m2) > 2Al-terminated (3.26 J/m2) > 1Al-terminated (1.25 J/m2). In contrast, the O-terminated Ni-Al2O3 interface structure exhibits excellent stability. Second, the result of tensile test show the maximum tensile stress of 1Al-, 2Al- and O-terminated Ni-Al2O3 interface structures are 17.44, 23.10 and 32.59 GPa, respectively. Simultaneously, the critical strain of O-terminated Ni-Al2O3 interface are 2 and 1.5 times larger, respectively, than 1Al- and 2Al-terminated. The results demonstrate that the strength and plasticity of the O-terminated Ni-Al2O3 interface are significantly superior to that of Al-terminated one. Interestingly, the O-terminated Ni-Al2O3 interface structure presents the phenomenon of fluctuation up and down in stress during stretching compared to Al-terminated interface, which is a microscopic manifestation of atomic migration and recombination at the interface. Further investigation reveal that the stretching induces lattice distortion at the O-terminated Ni-Al2O3 interface, thus resulting in a toughening effect. Third, the results of electronic analysis show that the greater the charge density at the interface, the greater the bonding strength. Especially important, the electrons will transfer and redistribute at the interface during stretching process, and the failure will occur at the position where the electrons will be exhausted first. Here, the Al-terminated Ni-Al2O3 structure failure position occurs exactly at the interface and the O-terminated occurs at the non-interface. Therefore, preparing the O-terminated Ni-Al2O3 interface in practical applications will help to extend the service life of the ceramic/metal structure.

Coupling of modulating d-band center and optimizing interface electronic structure via MXene and Bi-metal doping in CoP achieving efficient bifunctional catalytic activity for water splitting

Bifunctional electrocatalysts that exhibit excellent catalytic activity for both hydrogen (HER) and oxygen evolution reactions (OER) are ideal for alkaline overall water splitting. The unique structure and diverse composition of cobalt phosphide catalysts are highly favorable for enhancing catalytic reaction kinetics. However, cobalt phosphide electrocatalysts typically exhibit insufficient OER activity. To overcome this text, we synthesized a Ru and V co-doped CoP-coupled highly conductive MXene catalyst with nano-arrays by in-situ growth on the surface of carbon cloth. The HER and OER overpotentials of the catalyst at 10 mA cm−2 current density were 30 and 206 mV, respectively. Furthermore, a series of physicochemical characterizations and first-principles calculations demonstrated that the increased HER and OER activities resulted from the synergistic effect established by the double doping and heterostructure. This effect produced an effective modulation of the d-band center of the catalysts, promoting adsorption effects on the intermediates. In conclusion, this work presents a novel approach to improving the electrocatalytic activity of phosphides and provides a faster and more environmentally friendly method for separating hydrogen from water.

First-principles investigation of Cu/Ti-TM/Si (TM=W, Ru) interfaces: Role of Ti-TM binary alloys as diffusion barrier layers

This study employs first-principles calculations to investigate the role of Ti-TM (TM=W, Ru) binary alloys as diffusion barrier layers in Cu/Ti-TM/Si interfaces, which are critical for enhancing the performance and reliability of microelectronic devices. The calculated results reveal that TiRu and Ti4W12 alloys exhibit exceptional stability and low contact resistance, outperforming traditional Cu/Si interfaces. The introduction of these alloys into the interface structure results in a reduced Cu s-d coupling effect, which is pivotal for inhibiting Cu diffusion. Additionally, the presence of pseudogap features and enhanced electron distribution at the interface indicate strong atomic interactions, contributing to the formation of covalent bonds and further improving barrier properties. The findings suggest that TiRu and Ti4W12 alloys are promising candidates for diffusion barrier layers, offering a balance of low contact resistance, thermal stability, and effective Cu diffusion inhibition. Therefore, from the results, it is concluded that the formation of the new interface structure will improve performance in various aspects, and thus the strategy can be applied in various directions, such as new energy materials, electronic materials, and so on. In addition, the combination of the previous work and the present work suggests that Ti-based alloys have the potential to be used as diffusion barrier materials.

Effects of the in-plane uniaxial and biaxial strains on the electronic and optical properties of the graphene/β-Si3N4 heterostructure

van der Waals heterostructures can enable adjustment of graphene's electronic properties, which is important for the application of graphene-based electronic devices. The structural, electronic and optical properties of heterostructures composed of graphene and β-Si3N4 under different strain conditions are studied in this paper using first-principle calculation. The result shows that the heterojunction constituted with β-Si3N4 opens a small bandgap at the Brillouin zone Γ, which is about 0.099 eV, and the bandgap is highly sensitive to the direction and magnitude of strain. Under uniaxial compressive (tensile) strain, the heterojunction bandgap increases linearly, reaching 1.901 eV and 1.614 eV at −11 % and 11 %, respectively; under biaxial strain, the heterojunction bandgap decreases linearly with the compressive strain, decreasing to 0.087 eV at −11 %, and increases linearly with the tensile strain, reaching 0.113 eV at 11 %. And the rate of the bandgap under uniaxial strain is larger than that under biaxial strain, which suggests that the uniaxial strain regulation is more effective. Optical property study shows that uniaxial (biaxial) compressive strain improves the light absorption of the heterojunction in the blue-ultraviolet region band, especially when the uniaxial compressive strain reaches 9 %, the light absorption of the heterojunction increases significantly in the whole spectral interval. These research results will provide a theoretical basis for the practical applications of graphene and β-Si3N4 heterostructures in the fields of pressure sensors and optical modulators.

Anomalous properties in normal and superconducting states of Sc2Ir4-xSix due to flat band effect driven by spin-orbit coupling

Correlation effect may be induced by the flat band(s) near the Fermi energy, as demonstrated in twisted graphene, Kagome materials, and heavy Fermion materials. Unconventional superconductivity may arise from this correlation effect and show deviation from the phonon-mediated pairing as well as the Landau Fermi liquid in the normal state. Here, we report the anomalous properties in normal and superconducting states in the Laves phase superconductor Sc2Ir4-xSix with a kagome lattice and silicon doping. By doping silicon to the iridium sites, a phase diagram with nonmonotonic and two-dome-like doping dependence of the superconducting transition temperature Tc was observed. The samples in the region of the second dome, including Sc2Ir3.5Si0.5 with the optimal Tc, exhibit non-Fermi liquid behavior at low temperatures after superconductivity is suppressed, as evidenced by the divergence of the specific heat coefficient and the semiconducting-like resistivity, together with a strong superconducting fluctuation in the optimally doped samples. Combined with first-principles calculations, we attribute the anomalous properties in normal and superconducting states to the correlation effect, which is intimately induced by the flat band effect when considering the strong spin-orbit coupling.

Above-room-temperature chiral skyrmion lattice and Dzyaloshinskii–Moriya interaction in a van der Waals ferromagnet Fe3−xGaTe2

Skyrmions in existing 2D van der Waals (vdW) materials have primarily been limited to cryogenic temperatures, and the underlying physical mechanism of the Dzyaloshinskii–Moriya interaction (DMI), a crucial ingredient for stabilizing chiral skyrmions, remains inadequately explored. Here, we report the observation of Néel-type skyrmions in a vdW ferromagnet Fe3−xGaTe2 above room temperature. Contrary to previous assumptions of centrosymmetry in Fe3−xGaTe2, the atomic-resolution scanning transmission electron microscopy reveals that the off-centered FeΙΙ atoms break the spatial inversion symmetry, rendering it a polar metal. First-principles calculations further elucidate that the DMI primarily stems from the Te sublayers through the Fert–Lévy mechanism. Remarkably, the chiral skyrmion lattice in Fe3−xGaTe2 can persist up to 330 K at zero magnetic field, demonstrating superior thermal stability compared to other known skyrmion vdW magnets. This work provides valuable insights into skyrmionics and presents promising prospects for 2D material-based skyrmion devices operating beyond room temperature.

Hydrogen transport through Mo2C/PdCu composite membranes

First-principle calculations have been adopted to systematically investigate the adsorption and dissociation of H2 on Mo2C (100) and (001) surfaces, as well as the fluxes of hydrogen dissociative adsorption on the Mo2C surfaces and the hydrogen across the Mo2C(100)/PdCu(110) and Mo2C(001)/PdCu(110) interfaces. It is observed that the adsorption and dissociation of H2 as well as the hydrogen flux on the Mo2C (100) surfaces are energetically more favorable than on the Mo2C (001) surfaces. Calculations also reveal that the hydrogen flux across the Mo2C(100)/PdCu(110) and Mo2C(001)/PdCu(110) interfaces is one and six order of magnitude greater than the hydrogen desorption flux on the permeation side of PdCu, respectively. In other words, the hydrogen diffusion in BCC PdCu bulk and hydrogen desorption are the dominant steps of hydrogen transport through Mo2C/PdCu composite membranes, rather than the hydrogen diffusion across the Mo2C/PdCu interfaces. The calculational findings are consistent with the similar experimental observations in the literature, and provide a profound understanding regarding the hydrogen transport across Mo2C-coated PdCu membrane.

Quantum well oscillations in giant magnetoresistance and conductance with ferromagnetic free layer thickness in spin-valve structures with inverted [Co/Pt]n/Co reference layer

We present a study on the conductance and giant magnetoresistance effect in Co/Cu/(Co/Pt)4/Co/IrMn spin valves, where the inverted [Co/Pt]4/Co reference layer and the Co free layer exhibit fcc (111) and hcp (100) orientations along the z-axis. The term ’inverted’ refers to sub-nanometer thickness for both Co and Pt layers, with Pt having a smaller thickness compared to Co. By varying the thickness of the Co free layer from 0.3 to 3.2 nm, we observe oscillations in both in-plane and perpendicular conductance as well as giant magnetoresistance, displaying a superposition of two periods (2.6 and 3.7 monolayers of the Co free layer). First-principle calculations suggest that these oscillations can be attributed to quantum well states occurring in minority channels between fcc Co(111) and hcp Co(100) within multilayered structures of Co/Cu(111)/Co, thereby providing an opportunity for precise manipulation of spin electrons within sub-nanometer scale textured layers.

First-principles study of Ni clusters growth on graphene with a vacancy

In this work, we performed first-principles calculations to study the interactions of Nin clusters (n = 2-5) with graphene. Nin clusters were adsorbed on pristine graphene and graphene with a vacancy. We observed that the adsorption energy is significantly lowered when graphene has a single vacancy. The single vacancy gives place to a charge redistribution that favors chemisorption. The dangling bonds of the carbon atoms produced by the vacancy increase the magnetic moment of the C atoms around the hole induced by the Ni clusters. We found that the situation is very different when the Ni cluster is adsorbed with atoms on both sides of the vacancy. We consider the cases in which one of the Ni atoms is located on one side of the graphene sheet and the rest on the other, Nin,1. The adsorption energy for Ni3,1 and Ni4,1 clusters are slightly larger than when the whole cluster is chemisorbed on one side only, but the charge redistribution, occurring on both sides of the graphene, increases the possibility to adsorb other molecules. For all cases, we analyzed the electronic density of states to account for the electronic changes on the graphene sheet as a function of the size of the Nin cluster. Finally, the Bader effective charges were computed to follow the charge transfer between Nin clusters and the graphene atoms.

Tunable the mechanical properties of β-Ti1-xMx binary alloys by transition metal M (M = Fe, Mo, Nb, Ni) substitutional doping: A first-principles study

The structural stability, electronic, and mechanical properties of Ti1-xMx (M = Fe, Mo, Nb, Ni) binary alloys were systematically investigated through first-principles calculations based on Density Functional Theory (DFT). The results indicate that the formation energy decreased with an increase in the substitutional atomic M content, accompanied by an increase in the values of C11–C12. This observation suggests a significant improvement in the structural stability of the Ti1-xMx alloys considered, with the concentration of substitutional atomic M ranging from 6.25 % to 50 %. Furthermore, the mechanical parameters, including bulk modulus B and shear modulus G, exhibited a linear increase with the concentration of the alloy element M. The Young's modulus E of Ti1-xFex and Ti1-xNbx alloys increased, whereas Ti1-xMox and Ti1-xNbx alloys reached a minimum value. In addition, the B/G ratio and Poisson's ratio ν indicated that β-Ti1-xMx alloys are fundamentally ductile materials. Moreover, using the stretching model, we demonstrate that the tensile strength of Ti1-xMx alloys was significantly improved by increasing the alloy element M concentration. The enhancement in tensile strength was primarily attributed to the enhanced bond strength between Ti and M atoms, as revealed by the analysis of the density state. These findings provide a pragmatic approach for reinforcing the strength-toughness compatibility of Ti-based alloys, rendering them suitable for aerospace industry applications.