Surface Slab Research Articles

Probing the Effect of Alloying Elements on the Interfacial Segregation Behavior and Electronic Properties of Mg/Ti Interface via First-Principles Calculations.

The interface connects the reinforced phase and the matrix of materials, with its microstructure and interfacial configurations directly impacting the overall performance of composites. In this study, utilizing seven atomic layers of Mg(0001) and Ti(0001) surface slab models, four different Mg(0001)/Ti(0001) interfaces with varying atomic stacking configurations were constructed. The calculated interface adhesion energy and electronic bonding information of the Mg(0001)/Ti(0001) interface reveal that the HCP2 interface configuration exhibits the best stability. Moreover, Si, Ca, Sc, V, Cr, Mn, Fe, Cu, Zn, Y, Zr, Nb, Mo, Sn, La, Ce, Nd, and Gd elements are introduced into the Mg/Ti interface layer or interfacial sublayer of the HCP2 configurations, and their interfacial segregation behavior is investigated systematically. The results indicate that Gd atom doping in the Mg(0001)/Ti(0001) interface exhibits the smallest heat of segregation, with a value of -5.83 eV. However, Ca and La atom doping in the Mg(0001)/Ti(0001) interface show larger heat of segregation, with values of 0.84 and 0.63 eV, respectively. This implies that the Gd atom exhibits a higher propensity to segregate at the interface, whereas the Ca and La atoms are less inclined to segregate. Moreover, the electronic density is thoroughly analyzed to elucidate the interfacial segregation behavior. The research findings presented in this paper offer valuable guidance and insights for designing the composition of magnesium-based composites.

Deciphering Absolute O 2p Position as a Practical Descriptor for Strain‐Dependent Perovskite Nickelate Electrocatalysts

AbstractDeveloping effective descriptors for perovskite oxygen evolution reaction (OER) electrocatalysts is crucial for advancing clean energy technologies, which are often constrained by incomplete theoretical calculations. Herein, using step‐wise strained (−3–3%) NdNiO3 as a model, the density functional theory (DFT) is employed, considering both bulk superlattice model (B‐model) and surface slab models (S‐model) to garner a set of electronic descriptors. The S‐model‐derived metal─oxygen orbital hybridization is found to agree with the X‐ray absorption spectroscopy (XAS) results, which, however, are disentangled from the observed OER activity trend. Further detailed analysis discovers that the alignment of the calculated O 2p band position with the OER redox potential on an absolute scale can serve as a hitherto unexplored descriptor for comprehending the activity of lattice oxygen and its bonding strength to OH*. Combined DFT and XAS data reveals that excessive strain hinders surface oxygen exchange, slows down the rate‐determining step of OH* adsorption, and impairs the durability of the electrocatalyst by altering the random electron occupancy in frontier orbitals. The work sheds light on the rational design of cost‐effective, high‐performance perovskite‐based electrocatalysts.

A theory of phonon-induced friction on molecular adsorbates

In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational motions to a generalized Langevin equation, and by doing so captures these dynamics in a single quantity: the non-Markovian friction. The different frequency components of this friction are the phonon modes of the surface slab weighted by their coupling to the adsorbate degrees of freedom. Using this formalism, we demonstrate that physisorbed species couple primarily to acoustic phonons while chemisorbed species couple to dispersionless local vibrations. We subsequently derive equations for phonon-adjusted reaction rates using transition state theory and demonstrate that these corrections improve agreement with experimental results for CO desorption rates from Pt(111).

Surfkit: An atomic toolkit for surface modelling with molecular adsorption

The surface model with molecular adsorption is critical to study various surface related functions by means of first principles approaches such as catalytic activity, energy storage, corrosion, charge transfer, ion adsorption, etc. However, as the atomic configurations in surface modelling become progressively complex, the public programs exhibit insufficient automation or even deficiency in the construction of specific surface-related models, e.g. the high-index surface slab, the bilayer/heterostructures and the adsorption configuration with specified symmetry. All these issues bring necessity to develop a user-friendly program that is dedicated to automatic surface modeling with the guidance of symmetry. In this work, we present an open-source program, termed as Surfkit, that is specifically developed for automatically constructing the complicated surface-related models for first-principles calculations. This program features three major functionalities, including the construction of complex surface model with minimal lattice dimension, the twisted bilayers or heterostructures with minimized misfit strain, and the molecular adsorption models with specified symmetry. Several options can be applied consecutively, allowing for a comprehensive workflow from a unit cell to complex surface model. We provide not only a throughout overview on various numerical methods and their implementation into Surfkit program, but some critical evaluations, specific tests and applications, demonstrating the capability of the program on each functionality.

Sampling the reciprocal Coulomb potential in finite anisotropic cells.

We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb integrals under periodic boundary conditions: the treatment of the singularity at the Brillouin-zone center and discretization errors, which can cause severe convergence problems in anisotropic cells, necessary for the calculation of low-dimensional systems. We apply our strategy to the Hartree-Fock and coupled cluster (CC) theories and discuss the consequences of different sampling strategies on different theories. We show that sampling the Coulomb potential via the widely used probe-charge Ewald method is unsuitable for CC calculations in anisotropic cells. To demonstrate the applicability of our developed approach, we study two representative, low-dimensional use cases: the infinite carbon chain, for which we report the first periodic CCSD(T) potential energy surface, and a surface slab of lithium hydride, for which we demonstrate the impact of different sampling strategies for calculating surface energies. We find that our Coulomb sampling strategy serves as a vital solution, addressing the critical need for improved accuracy in plane-wave based CC calculations for low-dimensional systems.

The preferred adsorption sites and catalytic mechanism of FCC_CoFeGaNiZn multi-principal element alloy for oxygen evolution reaction catalysis based on site preference of constituent atom on sublattice

The origin of distinguished oxygen evolution reaction (OER) catalytic properties of multi-principal element alloys (MPEAs) is not clear yet due to the rich surface-active sites may exist in MPEAs composed of multiple types of elements, which may bring complex catalytic environment. In this work, four main steps were carried out using computational materials science. The atom distribution of bulk MPEAs was constructed firstly based on the previously predicted site preference of atoms occupying sublattices, which is beyond the traditional hypothesis that the atom distributing randomly on the whole lattice. Then the (111) close-packed surface slab of CoFeGaNiZn MPEA was obtained by cleaving the bulk structure. Subsequently, the OER processes were systematically explored by calculating the free energy change of intermediates *OH, *O, and *OOH at 171 adsorption sites on the (111) surface. Finally, the oxygen evolution reaction catalytic mechanism and its site preference behavior of FCC_CoFeGaNiZn MPEA were discussed in detail. The results show that atoms have obvious site preference, which deviating the ideal randomly distribution, especially Co, Fe and Zn atoms always prefer to 3c sublattice at all temperature, Ga atoms tend to favor 1a sublattice, and the site preferences of Ni atoms and Ga atoms are affected by the heat treatment temperature. At 1273 K, the site occupying configuration is (Co0.0246Fe0.01680Ga0.4550Ni0.4990Zn0.0046)1a (Co0.2580Fe0.2610Ga0.1150Ni0.1000Zn0.2650)3c. The (111) surface of FCC_CoFeGaNiZn MPEA was based on the site occupying configuration at 1273 K, and it was then supposed to quenched to ground state to simulate the experimental status in the available literature. Since *O at hollow sites transforms into *OOH at a higher overpotential, hollow sites may be poisoning surface sites. Three intermediates are found to primarily participate in the catalytic reaction on top sites. In addition, there are no scaling relationships between ΔE*OH and ΔE*O for CoFeGaNiZn MPEA, even for the same type of top sites. It is noteworthy that an average overpotential of 0.349 V was predicted by considering the combinations of three intermediate-tendency elements, which is in better agreement with the experimental overpotential of 0.37 V at 10 mA/cm2 current density than the overpotential of 0.28 V based on the special quasirandom structures (SQS). Current intensive explorations bring new insights into the OER catalytic mechanism of the preferred adsorption sites of MPEAs based on the reasonable consideration concerning the atoms distributing configuration involving the exact site preference of the constituent metallic atoms on the sublattice.

Study on the dynamic characteristics of pile wharves subjected to underwater explosion

A test was conducted to investigate the dynamic response characteristics and damage modes of pile wharves subjected to underwater explosions. To simulate the explosion process, a fluid-solid coupling finite element model of the pile wharf was constructed. The structural damage process, response characteristics, and failure modes of the pile wharf were analyzed based on the experimental and numerical simulation results. The results showed that the main damaged components of the pile wharf were the piles, with damage modes of cracks, spalling, and brittle shear. The probability of moderate or more significant damage to the inclined piles was 25% higher than that of the vertical piles. The inclined piles with low deformation ability were more prone to local concrete brittle failure, significantly increasing the possibility of instability and failure of the pile wharf structure. The acceleration response spectrum indicated that although the structure of the pile wharf was severely damaged, the personnel on its surface slab still had a high probability of survival. The study indicates that replacing inclined piles with alternative optimized structures benefits the blast resistance of pile wharves.

Partition the total energy of Al3Ti to characterize the Al3Ti/Al interface properties: a first-principles study

The geometric model of coplanar reciprocal lattice points (CRLPs) was used to predict the preferred orientation relationships (ORs) between the Al3Ti intermetallic particle and the Al matrix. The calculation result indicates that there exist two preferred ORs, i.e. (001)Al3Ti//(001)Al, [100]Al3Ti//[100]Al and (010)Al3Ti//(010)Al, [100]Al3Ti//[101¯]Al. The periodic models with a specific interface structure and surface slab models on a particular crystallographic plane were proposed to partition the total energy of the Al3Ti compound into its constituent atoms’ energies. The Ti and two kinds of Al atoms (Wyckoff notation 2b and 4d) possess the energy of -119.80325739 Ry, -5.09778518 Ry, and -5.03677683 Ry, respectively. Compared with the Al3Ti total energy of -269.94919247 Ry, the proposed energy partition scheme presents a satisfactory accuracy better than ∼10−7 Ry. Owing to the data of the atom's energy in the solid state, the definite value of surface energy can be obtained whether or not it is a stoichiometric or non-stoichiometric surface. The interface energy calculation, which was carried out on all the preferred ORs with all the possible atomic configurations, indicates that the energy-preferred interface possesses the orientation relationship of (001)Al3Ti//(001)Al, [100]Al3Ti//[100]Al. The atomic configuration is that the atoms on the surface of the Al slab face directly to atoms on the second layer of the Al3Ti slab with the Al-Ti terminated surface on account of its lowest interface energy of 0.005 J/m2. The predicted OR agrees well with the previously published experimental results, and the significantly lower interface energy explains the potency of the Al3Ti particle as a heterogeneous nucleation site in the aluminum solidification process.

CAISSON DESIGN AND VERIFICATION OF FRICTION COEFFICIENT OF CAISSON FOUNDATION FOR TUAS PORT PHASE 1

Reinforced precast concrete caisson has been selected as wharf front structure for the project of Tuas Port Phase 1 in Singapore. The caisson structure and foundation were designed to withstand various loading cases comprising loads during both construction and operation stages. It was identified that sliding failure mode of the caisson structures could be one of the critical design checks. The friction tests were conducted under various conditions to assess the Coefficient of Friction (m) between rock mound surface and concrete slab of caissons. The results show that the design value mu of 0.6 for rock mound and concrete interface could be achieved for normal flat concrete surface.

Ab initio prediction of half-metallicity, stability and reconstruction in Cu3TaTe4 (1 0 0) surface

This study reports DFT calculations on structural stability, electronic and magnetic properties of Cu3TaTe4(100) surface. Four possible symmetric terminations such as CuCu, CuTa, TeTe(1), and TeTe(2) are considered in cleaving the bulk crystal along (100) plane to form surface slab models. Surface energy calculation predicts that surface slab with CuCu termination is most stable and CuTa termination is most unstable. Meanwhile, the structural parameters after relaxation indicate that TeTe(2) surface could be most unstable due to its outward relaxation. Electron Localization Function calculations have shown that this seemingly contradicting results could be due to surface reconstruction in TeTe(2) surface, which significantly lowers the energy of the system. Electronic band structures of Cu3TaTe4(100) surface slabs exhibit transition from semiconducting nature in bulk crystal to either half metallic or fully metallic nature depending on the termination. The half metallic nature in CuCu and CuTa surface terminations provide promising theoretical data for future development of spintronic device.

Investigations on mechanical, thermodynamic and surface properties of U–Si alloys

The investigation of U–Si alloys as advanced technology fuels or accident tolerance fuels (ATFs) has gained momentum due to their higher uranium density and exceptional thermal conductivity. Density functional theory (DFT) calculations were used to examine the mechanical, thermodynamic and surface properties of U–Si alloys. Voigt-Reuss-Hill model was used to evaluate the mechanical properties such as Young's modulus, shear modulus, bulk modulus and so on. The results suggest that U3Si2 possesses an inherent brittleness, as opposed to the remaining U–Si alloys which demonstrate reliable ductility. In comparison to the hardness of other U–Si alloys (40–80 GPa), U3Si2 exhibits a significantly lower hardness (∼10 GPa). The results of anisotropy show that U3Si2 exhibits a lower anisotropy compared to USi2 (I41/amd) and U3Si (Pm-3m). Also, based on these mechanical properties, the sound velocity and Debye temperature are determined. Additionally, the study calculates the internal energy, Helmholtz free energy, entropy and heat capacity as a function of temperature, which is beneficial for fuel design and other applications. The surface energies and work function are investigated comprehensively for 161 surface slab models and used to obtain other surface properties, including equilibrium morphology, dominant surface orientations, area-weighted surface energy and area-weighted work function.

Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation

During the past decade, two-dimensional (2D) nanomaterials have provided a broad platform for a wide variety of applications and have been the focus of numerous studies due to their unique properties. The most common 2D materials are of hexagonal or trigonal symmetry, with structures that can be grown on inexpensive substrates like Si and sapphire. The ability to grow 2D materials on additional substrates with a larger variety of symmetries and surface terminations, such as metals, glass, and complex metal oxides, can be regarded as a big and necessary step in the design of new functional materials. However, there is a dearth of knowledge on 2D materials beyond hexagonal and trigonal symmetries, their synthesis, and epitaxy. Here, we present a procedure to rationalize the aqueous exfoliation of known 3D materials as a route to create stable tetragonal 2D materials with tunable lattice parameters and electronic structures. We develop a model using first-principles density functional theory plus thermodynamics to propose an ecofriendly synthesis of 2D materials using aqueous media and use it to investigate a class of previously synthesized tetragonal ABX compounds. Then, we predict the thermodynamics of their exfoliation in water by combining surface slab models, their subsequent surface transformations, and experimentally determined changes in free energy. The atomistic results obtained here are correlated to periodic properties and are used to elucidate trends in electronic structure and the thermodynamics of aqueous exfoliation.

Tunable electronic, magnetic, and optical properties of carbon-nanomaterial/α-Fe2O3 interface: A first-principles study

Based on first-principles calculations, a series of heterostructures C x /Fe-O 3 -Fe, Li@C x /Fe-O 3 -Fe, in the (0001) plane has been designed. We studied the effects of carbon nanomaterials C x (C x = C 20 , C 24 , and C 26 ) and Li@C x systems adsorbing on the Fe-O 3 -Fe(0001) surface. The stability and density of states, band structure, local potentials, charge densities, magnetic and optical properties are analyzed in detail. The results of the density of states and band structure show that impurity bands (IBs) can be observed. A hetero-structure bearing C x /Fe-O 3 -Fe and Li@C x /Fe-O 3 -Fe impurity bands depends on the type of carbon nanocrystals and interaction sites in the hetero-structure. We conclude from the total magnetic moment of the Fe-O 3 -Fe relaxed slab and heterostructures that the antiferromagnetic ordering is retained in Fe-O 3 -Fe, but the introduction of C x and Li@C x components on top of the Fe-O 3 -Fe surface slab causes some magnetic perturbations. A Li@C x component placed on top of a Fe-O 3 -Fe surface slab increases the total magnetic momentum relative to a C x component. From the optical absorption, in visible and infrared wavelengths, C x /Fe-O 3 -Fe and Li@Cx/Fe-O 3 -Fe heterostructures exhibit enhanced optical absorptions due to the impurity bands.

Rashba spin splitting in two-dimensional electron gas in polar-polar perovskite oxide heterostructure LaVO3/KTaO3: A DFT investigation

Perovskite oxide surfaces and their interfaces host two-dimensional electron gas (2DEG) and many other emergent properties. Polar-polar perovskite oxide heterostructure LaVO3/KTaO3 with the n-type interface is studied using comprehensive first principle calculations. Our calculations involve crystal orientation-dependent investigation of 2DEG for two types of terminations of KTO surface slab namely asymmetric and symmetric terminations in [001] and [111] orientations. Electronic structure calculations show n-type conducting interface and the Rashba spin splitting in the bands with αR in the range 0.37−0.9eVÅ and ER in the range of 0.6−4.5eV owing to the high spin–orbit coupling of Ta and symmetry breaking electric field present in the heterostructure. The occupation of heavy bands dyz/dxz and the additional occupation of dz2 bands in [111] orientation give rise to orbital-dependent Rashba splitting. The charge density difference plots corroborate the transfer of charge from the surface to the interfacial region. Constant energy contour plots of spin texture confirm the 2D Rashba spin splitting of 2DEG in [001] orientation, while a complex spin structure is observed in [111] orientation. Thus, our findings extend the scope of perovskite-based heterostructures for future spintronic applications maneuvering the Rashba effect with a fascinating spin structure.

The Effect of a Weak Asthenospheric Layer on Surface Kinematics, Subduction Dynamics and Slab Morphology in the Lower Mantle

AbstractOn Earth, the velocity at which subducting plates are consumed at their trenches (termed “subduction rate” herein) is typically 3 times higher than trench migration velocities. The subduction rate is also 5 times higher than estimated lower mantle slab sinking rates. Using simple kinematic analyses, we show that if this present‐day “kinematic state” operated into the past, the subducting lithosphere should have accumulated and folded beneath near‐stationary trenches. These predictions are consistent with seismic tomography, which images localized and widened lower‐mantle slab piles. They are, however, at odds with most dynamic‐subduction models, which predict rapid trench retreat and inclined slabs in the mantle transition zone. We test the hypothesis that a weak asthenospheric layer (WAL), between the lithosphere‐asthenosphere boundary and 220 km depth, compatible with geophysical constraints, can remedy the discrepancies between numerical models and observations. The WAL lubricates the base of the lithosphere, increases the subduction rate while reducing trench retreat. As a consequence, simulations featuring a WAL predict slab accumulation at the mantle transition zone, and thicker, folded slabs in the lower mantle. A WAL viscosity only 2–5 times lower than that of the adjacent mantle is sufficient to shift subduction regimes toward a mode of vertical slab sinking and folding beneath near‐stationary trenches, across a wide range of model parameters, producing surface and slab velocities close to those observed at the present‐day. These findings provide support for the existence of a weak asthenosphere beneath Earth's lithosphere, complementing independent evidence from various geophysical data.

Sputtering and reflection processes from amorphous lithium surfaces by low-energy impacts of H and D atoms and D2 molecules

This work presents a computational study of the retention, reflection, and sputtering processes at amorphous and crystalline lithium surfaces by the impact of low energy (5-100 eV) hydrogen and deuterium atoms and D2 molecules for a range of incident angles of 0° (normal to the surface) to 85°. Classical molecular dynamics simulations were performed with the reactive bond-order force field (ReaxFF) potentials. Effects of the temperature of the surface slab were also considered. The extent of retention, and the energy and angular distributions of reflected and sputtered atoms were determined. Comparison of the results of these simulations with available experimental data on the sputtering rate for Li atoms is in good agreement for incident angles of 0°, and the simulation results predict significant increase in the sputtering probabilities for incident angles larger than 30°.

Efficient passivation of surface defects by lewis base in lead-free tin-based perovskite solar cells

Lead-free tin-based perovskites are highly appealing for the next generation of solar cells due to their intriguing optoelectronic properties. However, the tendency of Sn2+ oxidation to Sn4+ in the tin-based perovskites induces serious film degradation and performance deterioration. Herein, we demonstrate, through the density functional theory based on first-principle calculations in a surface slab model, that the surface defects of the Sn-based perovskite FASnI3 (FA = NH2CHNH2+) could be effectively passivated by the Lewis base molecules. The passivation performance of Lewis base molecules in tin-based perovskite is tightly correlated with their molecular hardness. We reveal that the degree of hardness of Lewis adsorbate governs the stabilization via dual effects: first, changing the stubborn spatial distribution of tin vacancy (VSn) by triggering charge redistribution; second, saturating the dangling states while simultaneously reducing the amounts of deep band gap states. Specifically, the hard Lewis base molecules like edamine (N-donor group) and Isatin-Cl (Cl-donor group) would show a better healing effect than other candidates on the defects-contained tin-based perovskite surface with a somehow hard Lewis acid nature. Our research provides a general strategy for additive engineering and fabricating stable and high-efficiency lead-free Sn-based perovskite solar cells.

Adsorption of Oxygen to High Entropy Alloy Surfaces for up to 2 ML Coverage Using Density Functional Theory and Monte Carlo Calculations

High-entropy alloys (HEAs) manufactured with refractory elements are candidates for high-temperature structural applications. To enhance our understanding of oxidation in these complex systems, the early stages of oxidation on the surface of Al10Nb15Ta5Ti30Zr40 were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from bulk configurations sampled from equilibrium using a multicell Monte Carlo method for phase prediction. The bulk structure was found to be a single BCC phase in good agreement with experimental observations. The oxygen adsorbed with a strong preference for sites with Ti and Zr and avoided sites with Nb-Al and Nb-Ta. The surface was shown to be highly reactive to oxygen, yielding a dominating oxygen coverage of two monolayers over the temperature range of 100 to 2600 K and an oxygen pressure range of 10-30 to 105 bar. Recovering a clean surface slab was not achieved until pressures approached vacuum conditions and temperature exceeded 1900 K, demonstrating the difficulty of oxygen removal from the surface. Grand canonical Monte Carlo simulations showed that high Nb content in the top surface layer reduced the surface reactivity to incoming oxygen. Inward oxygen diffusion at low coverage was preferred in regions rich with Zr but slowed with the addition of Ti and Al. Diffusion rates drastically decreased at 1 ML, especially in the region rich with Ti and Zr, where strong metal-oxygen bonds were reported. Our results indicated that a high content of Ti and Zr increased the reactivity of the HEA surface to oxygen. The presence of Nb also enhanced the resistance to oxygen adsorption, especially when partnered with Al and Ta. Inward oxygen diffusion was likely to occur at low coverage in regions rich with Zr but could be protected against with the addition of Al and Ti. The limitations of the present work are discussed. This study may provide insights that assist with devising short- and long-term mitigation strategies against material degradation related to high-temperature oxidation.

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle‐Resolved Photoemission Spectroscopy

AbstractThe electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle‐resolved photoemission spectroscopy (ARPES). Large‐scale first principles simulations are enabled by using DFT calculations with a machine‐learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

Surface Properties of Ti2AlV (100) and (110) Surfaces Using First-Principle Calculations

Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this work, structural, electronic, and stabilities of Ti2AlV surfaces were investigated using the density functional theory approach. This study also looked at the surface energies and work functions of various surfaces. According to our findings, it was found that the (110) surface is thermodynamically stable with lower surface energy than the (100) surface. It was discovered that the surface energy increases with regard to the thickness of the surface slab. Furthermore, the work function of the (110) surface was found to be increasing than that of the (100) surface. Moreover, the work function was found to increase with increasing number of layers in both surfaces. The partial and total density of states of Ti2AlV (100) and (110) were also studied. It was also found that the Fermi level lies at the minimum curve in the TDOS graphs for the Ti2AlV (110) surface while lies at the maximum in (100) surface.