Distortion Of Geometry Research Articles

Analysis of the Part Distortions for Inconel 718 SLM: A Case Study on the NIST Test Artifact.

The present paper evaluates the misalignment and geometry distortion of the standard National Institute of Standards and Technology (NIST) test artifact in Inconel 718 alloy, when several layers with and without supports are employed to manufacture it by the Selective Laser Melting (SLM) process. To this end, a coordinate-measuring machine (CMM) is used to measure the geometrical distortion in each manufacturing configuration, following the same measurement protocol. The results show that the laser path strategy favors a thermal gradient which, consequently, induces geometrical distortions in the part. To prove this hypothesis, a numerical simulation is performed to determine the thermal gradient and the pattern of the residual stresses. It was found that the geometrical distortion certainly depends on the position of the feature position and laser strategy, where thermal cycles and residual thermal stresses had an impact in the end-part geometry, especially if a high strength-to-weight ratio commonly used in aeronautics is present.

Comparison of mol-ecular structures of cis-bis-[8-(di-methyl-phosphan-yl)quinoline]-nickel(II) and -platinum(II) complex cations.

The crystal structures of the complexes (SP-4-2)-cis-bis-[8-(di-methyl-phosphan-yl)quinoline-κ2 N,P]nickel(II) bis-(perchlorate) nitro-methane monosolvate, [Ni(C11H12NP)2](ClO4)2·CH3NO2 (1), and (SP-4-2)-cis-bis-[8-(di-methyl-phos-phan-yl)quinoline-κ2 N,P]platinum(II) bis-(tetra-fluoro-borate) aceto-nitrile monosolvate, [Pt(C11H12NP)2](BF4)2·C2H3N (2), are reported. In both complex cations, two phosphanyl-quinolines act as bidentate P,N-donating chelate ligands and form the mutually cis configuration in the square-planar coordination geometry. The strong trans influence of the di-methyl-phosphanyl donor group is confirmed by the Ni-N bond lengths in 1, 1.970 (2) and 1.982 (2) Å and, the Pt-N bond lengths of 2, 2.123 (4) and 2.132 (4) Å, which are relatively long as compared to those in the analogous 8-(di-phenyl-phosphan-yl)quinoline complexes. Mutually cis-positioned quinoline donor groups would give a severe steric hindrance between their ortho-H atoms. In order to reduce such a steric congestion, the NiII complex in 1 shows a tetra-hedral distortion of the coordination geometry, as parameterized by τ4 = 0.199 (1)°, while the PtII complex in 2 exhibits a typical square-planar coordination geometry [τ4 = 0.014 (1)°] with a large bending deformation of the ideally planar Me2Pqn chelate planes. In the crystal structure of 2, three F atoms of one of the BF4 - anions are disordered over two sets of positions with refined occupancies of 0.573 (10) and 0.427 (10).

Halogen bonding in crystals of free 1,2-diiodo-ethene (C2H2I2) and its π-complex [CpMn(CO)2](π-C2H2I2)

Abstract 1,2-trans-diiodo-ethene (C2H2I2) – is an overlooked halogen bond donor, which demonstrate the distinct similarity of the geometry and directionality of I···I halogen bonds around the iodine atoms in its native and CpMn(CO)2(C2H2I2) π-complex crystals. Distortion of the planar geometry of C2H2I2 upon the π-coordination result the distortion of the native planar layered geometry of C2H2I2, so that [CpMn(CO)2](π-C2H2I2) features more complex I···I XB assisted 3D network. Unusual structural parallels between the native C2H2I2 crystals and solid iodine are discussed.

Saliency-driven rate-distortion optimization for 360-degree image coding

360-degree images allow an immersive experience. They offer multiple views of a scene and the viewpoint can be selected by the user. However, the huge amount of data that is necessary for real-time transmission of 360-degree image and video requires efficient coding techniques, particularly for virtual reality (VR) and augmented reality (AR) applications. The viewer is only interested in a part of the scene so compressing the entire scene with equal quality is inefficient. This study initially constructs a saliency model of the 360-degree image and then a visual attention guided coding scheme is developed using a predicted saliency map. For saliency prediction, two methods of saliency prediction are used and the results are fused, to address the problem of geometry distortion in the ERP (Equirectangular Projection) format. A smoothing-based optimization is then realized in the spherical domain to improve the saliency map. Using the saliency map of the 360-degree image, the distortion of the rate-distortion optimization is modified to ensure a better visual experience. The experimental results show that the viewports of greatest interest are rendered with the highest quality and there is a maximum of 14.33% reduction in the bitrate when the quality measurement is performed in these regions.

Geo-feature modeling uncertainties in discrete global grids: a case study of downtown Calgary, Canada

The Open Geospatial Consortium has officially adopted discrete global grid systems (DGGS) as a new option for Earth reference standards. Many state-of-the-art DGGS implementations have been developed, revealing the potential for DGGS applications. Before the wide application of DGGS in solving real-world problems, however, the potential uncertainties of modeling on DGGS should be investigated and documented. This study focused on the uncertainties of geo-feature modeling on DGGS, quantitatively measured the point position displacement and line and polygon features’ geometry distortion, and evaluated the validity of topological relationships. Specifically, traffic cameras (points), main streets (lines), and land-cover classes (polygons) of downtown Calgary (AB, Canada) were modeled in various DGGS configurations at multiple resolutions. Results showed that the point displacement and polygon distortion generally reduced when being modeled at a higher resolution. The tessellations with the monotonical convergence characteristic are recommended if cell indices are expected to represent levels of model precision. Line features’ fidelity was affected by grid tessellations, resolution levels, grid orientation relative to the Earth, and the rotated line directions. The degree of the line distortion was not straightforward to forecast. Maintaining the topological validity between spatial objects with various granularities was challenging and needed further algorithm development for DGGS implementations. The study outcomes can serve as useful guidelines in the selection among grid types, refinement ratios, and resolution levels when applying DGGS implementations to urban environments. This paper also pinpoints several research directions that can benefit the quantization and analysis of vector features on DGGS.

Two-Stage Alignment of FIB-SEM Images of Rock Samples.

Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) tomography provides a stack of images that represent serial slices of the sample. These images are displaced relatively to each other, and an alignment procedure is required. Traditional methods for alignment of a 3D image are based on a comparison of two adjacent slices. However, such algorithms are easily confused by anisotropy in the sample structure or even experiment geometry in the case of porous media. This may lead to significant distortions in the pore space geometry, if there are no stable fiducial marks in the frame. In this paper, we propose a new method, which meaningfully extends existing alignment procedures. Our technique allows the correction of random misalignments between slices and, at the same time, preserves the overall geometrical structure of the specimen. We consider displacements produced by existing alignment algorithms as a signal and decompose it into low and high-frequency components. Final transformations exclude slow variations and contain only high frequency variations that represent random shifts that need to be corrected. The proposed algorithm can operate with not only translations but also with arbitrary affine transformations. We demonstrate the performance of our approach on a synthetic dataset and two real FIB-SEM images of natural rock.

An experimental study on volumetric visualization of black oil reservoir models

Volume rendering techniques are essential to inspect volume data. In this work, we consider volume rendering for unstructured meshes. We focus on the visualization of black oil reservoir simulation models, represented by irregular hexahedral meshes with geometry distortions and discontinuities. We conduct an experimental study comparing three different strategies to compute the volume integration. The first strategy resamples the model in a regular grid; the second linearizes the model geometry and the variation of the scalar field within a hexahedron cell; the third uses an accurate evaluation of the scalar field at each sample. We compare performance and image quality delivered by each strategy by running a set of experiments with different models. We also investigate the gain in perception applying directional ambient occlusion shading effects. All strategies were entirely implemented on the graphics card.

Candle light-style OLEDs with benzochalcogenadiazoles cores

Fluorescent D-A1-π-A2 dyes containing the 9-hexyl-9H-carbazole electron-donor unit and 2,1,3-benzochalcogenadiazoles as electron-withdrawing, were synthesized. These dyes displayed high luminescence quantum yields up to 20% in the solid phase and 80% in solutions. A series of ClsOLEDs with high luminance up to 6256 cd/m2 and low color temperature (1800–1900 K) based on these dyes were constructed. The electroluminescence color temperature of the fabricated OLEDs is independent of the operating voltage making these compounds potentially very useful for night time illumination. It was shown that the aggregation process of the investigated dyes led to the formation of planar crystalline structures. Scanning electron microscopy (SEM) and fluorescence lifetime imaging (FLIM) experiments, showed that luminescence quenching caused by interactions between aggregates of different sizes takes place. Spectroscopic studies were supported by Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) calculations. As a result, we elucidated that replacement of [1,2,5]chalcogenadiazolo[3,4-c]pyridines by 2,1,3-benzochalcogenadiazoles led to a substantial improvement in intramolecular charge transfer (ICT) from the donor to acceptor units due to favourable distortion of the excited state geometry.

New lead(II) coordination polymer derived from second generation O-methylpyridylxanthate: Crystallographic and computational studies

A new Pb(II) one dimensional coordination polymer (CP) having formula [Pb(4-PyCH2OCS2)4]n (1) (4-Py = 4-pyridyl) has been synthesized using Pb(OAc)2 and second generation O-methylpyridylxanthate ligand. The polymer has been characterized using elemental analyses, FTIR, 1H, 13C NMR and UV–Vis spectroscopy. The single crystal X-ray diffraction study for 1 indicated that the immediate geometry around Pb(II) is distorted trigonal bipyramidal where two axial positions around the Pb(II) centre are occupied by the pyridyl nitrogen of two O-methylpyridylxanthate ligands while the two trigonal planar positions are occupied by two sulfur centers of another two O-methylpyridylxanthate ligands. The fifth position of the five coordinate Pb(II) is adopted by the stereochemically active lone pair which leads to distortion in the overall geometry around the metal center. The pyridyl nitrogen of O-methylpyridylxanthate undergoes further coordination to another Pb(II) center to generate a 1D coordination polymer comprising consecutive cavities. The supramolecular architecture in CP 1 is stabilized by interesting Pb⋯S tetrel interactions along with intermolecular OC-H⋯S, Py-H⋯O and Py-H⋯S interactions. The weak interactions in CP 1 have further been investigated using Hirshfeld surface analyses, quantum theory of atoms-in-molecules (QTAIM) and DFT studies. In addition, Pb⋯S tetrel interactions have been established with the help of Wieberg bond indices and Mayer bond order calculations. Thermogravimetric analysis for 1 and powder X-ray diffraction results of the decomposition product of 1 indicated that it can be used as single source precursor for lead sulfide.

A cost-effective intense blue colour inorganic pigment for multifunctional cool roof and anticorrosive coatings

An enormous attention has been paid to cobalt aluminate (CoAl2O4) blue pigments owing to their significant hue of blue colour. Nevertheless, several serious disadvantages, such as high cost due to the high cobalt consumption and poor solar reflectance, are associated with this pigment. Therefore, the development of cost effective and sustainable blue pigments with reduced Co content and improved solar reflectivity is a major focused area in pigment research. Herein, a new series of multifunctional blue coloured inorganic pigments with low cobalt content were prepared via the solid-state method. The structural and spectroscopic evaluations were indicated that the strong blue colour could be generated because of the distorted tetrahedrally organized cobalt chromophore. This structural distortion of the chromophore geometry was linked to the covalency and electron affinity factors. Colour (b* = −59.21) and solar reflectance (R* = 64%) measurements of the optimized composition (NaZn0.9Co0.1PO4) was observed to be superior than the commercially available CoAl2O4 blue pigment. Meanwhile, the optimized pigment loaded epoxy coated steel substrate in marine medium exhibited impressive corrosion resistance properties. The anticorrosive mechanism, further established through the XPS results, validated that the phosphatized inhibitive film served as the barrier for corrosion. The estimated Co content in NaZn0.9Co0.1PO4 was found to be around 10 times lower than the CoAl2O4 blue pigment indicating the cost-effective nature. The optimized pigment was able to retain its optical properties in the prepared acrylic coatings on Al sheet and concrete block. Further, the temperature shielding studies ensured a reduction of ~4 °C in comparison with CoAl2O4 coatings. Therefore, the developed multifunctional blue pigment could be employed for the economic production of blue exterior paint for anticorrosive cool roof coatings.

N/N Bridge Type and Substituent Effects on Chemical and Crystallographic Properties of Schiff-Base (Salen/Salphen) Niii Complexes

In total, 13 ligands R-salen (N,N’-bis(5-R-salicylidene)ethylenediamine (where R = MeO, Me, OH, H, Cl, Br, NO2) and R-salphen (N,N’-bis(5-R-salicylidene)-1,2-phenylenediamine (where R = MeO, Me, OH, H, Cl, Br) and their 13 nickel complexes NiRsalen and NiRsalphen were synthesized and characterized using IR (infrared) spectroscopy, mass spectrometry, elemental analysis, magnetic susceptibility, NMR (nuclear magnetic resonance), UV-vis (ultraviolet-visible) spectroscopy, cyclic voltammetry, and X-ray crystal diffraction. Previous studies have shown that all complexes have presented a square planar geometry in a solid state and as a solution (DMSO). In electrochemical studies, it was observed that in N/N aliphatic bridge complexes, the NiII underwent two redox reactions, which were quasi-reversible process, and the half-wave potential followed a trend depending on the ligand substituent in the 5,5’-R position. The electron-donor substituent—as -OH, and -CH3 decreased the E1/2 potential—favored the reductor ability of nickel. The crystals of the complexes NiMesalen, NiMeOsalen, NiMeOsalphen, and Nisalphen were obtained. It was shown that the crystal packaging corresponded to monoclinic systems in the first three cases, as well as the triclinic for Nisalphen. The Hirshfeld surface analysis showed that the packaging was favored by H∙∙∙H and C∙∙∙H/H∙∙∙C interactions, and C-H∙∙∙O hydrogen bridges when the substituent was -MeO and π-stacking was added to an aromatic bridge. Replacing the N/N bridge with an aromatic ring decreased distortion in square-planar geometry where the angles O-Ni-N formed a perfect square-planar.

The application of novel segmentation software to create left atrial geometry for atrial fibrillation ablation: The implication of spatial resolution.

Background:The application of new imaging software for the reconstruction of left atrium (LA) geometry during atrial fibrillation (AF) ablation has not been well investigated.Methods:A total of 27 patients undergoing AF ablation using a CARTO Segmentation Module system were studied (phase I). High-density LA mapping using PentaRay was merged with computed tomography-based geometry from the auto-segmentation module. The spatial distortion between the two LA geometries was analyzed and compared using Registration Match View. The associated contact force on the two LA shells was prospectively validated in 16 AF patients (phase II).Results:Of the five LA regions, the roof area had the highest quality score between the two LA shells (1.7 ± 0.6). In addition, among the pulmonary veins (PVs), higher quality scores were observed in bilateral PV carinas (both 1.8 ± 0.1, p < 0.05) than in the anterior or posterior PV regions. Furthermore, surrounding the PV ostium, the on-surface points had a significantly higher contact force when targeting the high-density fast anatomical mapping shell than for the auto-segmentation module (right superior pulmonary vein, 20.7 ± 5.8 g vs 12.5 ± 4.4 g; right inferior pulmonary vein, 19.3 ± 6.8 g vs 11.8 ± 4.8 g; left superior pulmonary vein, 22.5 ± 7.3 g vs 11.2 ± 4.5 g; left inferior pulmonary vein, 15.7 ± 6.9 g vs 9.7 ± 4.4 g, p < 0.05 for each group).Conclusion:The CARTO Segmentation Module and Registration Match View provide better anatomic accuracy and less regional distortion of the LA geometry, and this can prevent excessive contact and potential procedural complications.

Multimodal cross-registration and quantification of metric distortions in marmoset whole brain histology using diffeomorphic mappings.

Whole brain neuroanatomy using tera-voxel light-microscopic data sets is of much current interest. A fundamental problem in this field is the mapping of individual brain data sets to a reference space. Previous work has not rigorously quantified in-vivo to ex-vivo distortions in brain geometry from tissue processing. Further, existing approaches focus on registering unimodal volumetric data; however, given the increasing interest in the marmoset model for neuroscience research and the importance of addressing individual brain architecture variations, new algorithms are necessary to cross-register multimodal data sets including MRIs and multiple histological series. Here we present a computational approach for same-subject multimodal MRI-guided reconstruction of a series of consecutive histological sections, jointly with diffeomorphic mapping to a reference atlas. We quantify the scale change during different stages of brain histological processing using the Jacobian determinant of the diffeomorphic transformations involved. By mapping the final image stacks to the ex-vivo post-fixation MRI, we show that (a) tape-transfer assisted histological sections can be reassembled accurately into 3D volumes with a local scale change of 2.0 ± 0.4% per axis dimension; in contrast, (b) tissue perfusion/fixation as assessed by mapping the in-vivo MRIs to the ex-vivo post fixation MRIs shows a larger median absolute scale change of 6.9 ± 2.1% per axis dimension. This is the first systematic quantification of local metric distortions associated with whole-brain histological processing, and we expect that the results will generalize to other species. These local scale changes will be important for computing local properties to create reference brain maps.

Расчетно-теоретическое обоснование технологии изготовления волноводно-распределительных систем космических аппаратов связи

Manufacturing of extended thin-walled waveguide-and-distribution system (WDS) by soldering separate elements is associated with force, strain and temperature impacts leading to undesirable deformations both in local areas as well as in the whole structure. Each element and the system in general are subjected to local thermal exposure that results in temperature stresses and strains. The stresses that occur due to heating can cause irreversible deformations of the structure manifested as local deflections and distortions of the cross section geometry. When assembling waveguide-and-distribution systems, even minor angular and linear displacements in the places where the elements are joined result in disruption of the overall geometry of the structure and therefore, a displacement of the mounting points relative to the desired location. Forced alignment of these points would create internal stresses, which combined with external impacts, could violate the conditions of strength, rigidity and location of the control mounting points. To achieve the required strength, rigidity and accuracy parameters of the system, it is necessary to perform a theoretical and calculation analysis of the manufacturing process parameters, steps, actions and methods. The paper presents a method of calculating waveguide-and-distribution systems that can be used to promptly determine the stress-strain state with a required accuracy in order to ensure strength, rigidity and sufficient geometrical accuracy of the WDS structure. The WDS is treated as a rod model in the global formulation and as a shell structure when a separate local area is analyzed in detail. This approach enables the assessment of the stress-strain state in general and more precise calculations of the stresses and strains in defined local areas with nearly any required accuracy. An example showing calculations of the dynamics of variation of the gap between thin-walled elements in the process of soldering is given. An analysis of the stress-strain state of the mounting soldered seam between the elements is performed. The results obtained using the proposed two-step calculation method provide the required quality throughout the whole process of manufacturing an extended waveguide-and-distribution system for a spacecraft.

Physicochemical investigation of prehistoric rock art pigments in Tewet Cave, Sangkulirang-Mangkalihat Site, East Kalimantan-Indonesia

Three color samples (red, brick-red, and purple) hand stencils in Tewet Cave at the Sangkulirang-Mangkalihat site, East Kalimantan, Indonesia, were thoroughly investigated using several advanced characterizations to identify physicochemical characteristics present in the pigments. The XRD techniques investigated the minerals of the sample pigments, whereas the local geometries and electronic structure information were obtained using XANES. Synchrotron radiation was used to provide high-resolution data for both characterizations with a minimum sample. Further physicochemical characterizations were performed on XRF (the chemical compositions), FTIR (the bonding and functional groups), and SEM (morphology). The results showed that all three samples contained hematite, which serves as the pigments while gypsum and calcite are observed in the rock base of the paintings. Our analyses show that the tint discrepancy is due to the octahedral geometry distortion of Fe2O3. The distortion of Fe3+ coordination in iron oxide causes an energy shift between t2g and eg, therefore, produce different hues. Besides, the different crystallinity of the hematite within the samples give a role to color changes of iron oxide. The purple sample has the highest geometry distortion among other samples with the highest hematite content and highest crystallinity, followed by brick red and red samples. These differences might be due to the discrepancies in the thermal treatment to, either deliberately or unintentionally, prepare the pigments. More distorted geometry and higher crystallinity are produced through the thermal treatment at higher temperatures or longer time. Our investigation may provide more in-depth insight into understanding the chemistry and engineering behind the pigment preparation.

Effect of Pulse Currents on Weld Geometry and Angular Distortion in Pulsed GTAW of 304 Stainless Steel Butt Joint

In this research, the effect of pulse currents on the weld geometry and angular distortion in pulsed GTAW (PGTAW) process in 3 mm thick SS-304 autogenous butt weld joint was investigated. Welding method uses pulse current and continuous current. The mean current and welding speed were kept constant with the peak current and base current were varied. During pulsed GTAW process, the arc condition was captured directly using a charge-coupled device (CCD) camera. Weld geometry was carried out using a digital microscope. Distortion was measured using Coordinate Measuring Machine (CMM). The results show that the peak current and base current have an influence on weld geometry and angular distortion. The weld geometry on pulsed GTAW was produced wider of weld bead width than continuous GTAW. However, angular distortion on continuous GTAW was higher than pulsed GTAW. Pulsed GTAW can widen the weld bead by 0.57% - 25.09%, but can reduce distortion by 15.15%-88.17%. As compared with weld geometry to the continuous GTAW, the widest result occurs at peak current 212A and base current 40A. The smallest of distortion on pulsed GTAW was achieved at peak current 138A and base current 80A.

Local deformation and macro distortion of TC4 titanium alloy during laser shock processing

Experimental investigation has been carried out to understand the local deformation, macro distortion, and residual stress distribution of TC4 titanium alloy thin plate with different thickness during laser peening processing. The results show that the geometry distortions generate different profile directions depending on the laser shock processing condition. The deformation coefficient λ based on laser power density and sheet thickness is used to predict the macro deformation mode. When λ < 0.212, no macro distortion is produced; when 0.212 < λ < 0.58, volume is transferred along the top surface, the geometric distortion direction is away the laser beam, compressive residual stress is induced on the surface, and convex deformation is produced; when 0.65 < λ, volume is transferred along the bottom surface, the macro distortion direction is toward the laser beam, tensile residual stress is induced on the surface, and concave deformation is produced; the threshold of concave and convex deformation is about 0.62. The deformation coefficient λ and the threshold of concave and convex deformation can be adopted to predict and control the geometry distortion of TC4 titanium alloy thin plate during laser shock processing.

A Study of Different Deposition Strategies in Direct Energy Deposition (DED) Processes

The stepover of adjacent deposition lines (or beads), when stacking layers to build a 3D-solid shape, is found to be of great importance to minimize voidage and so, improving density of parts produced by the Directed Energy Deposition (DED) process. During such process, in which the stacking of layers occurs, the complex thermal activity of metal deposition affects the part geometry, microstructure, physical and mechanical properties. The correlation between deposition path, bead stepover, and the direct effect on the part density, microstructure and geometry distortions are yet to be found in the literature. Therefore, the aim of this study is to evaluate the effect of deposition paths and bead stepover on the final part geometry form, microhardness and density. In order to do so, four deposition paths (linear, zigzag, chessboard and contour) and beads stepover of 0.44 mm and 0.55 mm were performed on the production of Stainless Steel 316L cubes by a 5-axis laser based DED BeAM Machine Magic800 with laser spot size of 0.80 mm. The paths shown considerable influence on the variation of both final part geometry and density. Contour (spiral-like) was the path, which produced workpieces with finer form and finishing, with density and microhardness closer to the conventional AISI 316L material. The bead stepover was also found to influence the surface finishing, as larger critical valleys between adjacent beads were noticed when using the higher stepover value.

NO Photorelease from a Ruthenium Complex Assisted by Formation of a Supramolecular Dimer

This work presents the NO release from compound [Ru(biq)2(H2O)(NO)](PF6)3 (biq = 2,2’-biquinoline) with visible light irradiation (λirrad = 660 nm), assisted by the low-absorbing photosensitizer [Ru(biq)2Cl2]. The structure of both compounds were characterized by means of ESI-MS (electrospray ionization mass spectrometry). The NO+ stretching, ν(NO) = 1995 cm-1, is atypically shifted to higher energy. This observation, along with the E1/2 = 0.49 V (vs. Ag/AgCl) assigned to the Ru2+/3+ redox pair observed for compound [Ru(biq)2Cl2] and its photoreactivity in solution suggest that the RuII ion, when coordinated to two biquinolines, behaves as a hard Pearson acid. Molecular modelling results confirmed the typical geometry distortion of ruthenium-polypyridine complexes bearing sterically hindered ligands. They also suggest the formation of a supramolecular dimer, assembled by weak interaction between biquinoline ligands from each compound, that is claimed to be responsible for the high efficiency of the NO photorelease bimolecular sensitization.

Effects of local geometry distortion at the Al/Al2Cu interfaces on solute segregation.

Interfaces in materials play a critical role in a wide range of functional properties. The heterophase semicoherent interface is one of the most difficult systems in density functional theory (DFT) simulations. We have studied the segregation energies of different solutes (Si, Mg and Zn) at the Al/Al2Cu (semi)coherent interfaces based on the linear combination of atomic orbitals (LCAO). Our DFT-LCAO computed segregation energies of solutes at the Al/Al2Cu coherent interface are in good agreement with the DFT-PAW calculations. However, at the Al/Al2Cu semicoherent interface, results from the LCAO calculations are significantly different to those obtained using the PAW method. The local geometry distortion in the semicoherent interface region significantly influences the solute energetics. Considering the distortion, the segregation energies of solutes well explain the trend of the experimentally measured solute concentrations, such as the higher solute Si concentration at the semicoherent interface than that at the coherent interface, and the similar Si concentration across the semicoherent interface. The lattice mismatch effect on the solute segregation energy is investigated as well. At low lattice mismatch (0.25%), the segregation energies of Si and Mg are almost compatible. Our results shed light on improving the theoretical predictions for interfaces to determine accurate functional properties.