Comparison of Optical and Stylus Methods for Surface Texture Characterisation in Industrial Quality Assurance of Post-Processed Laser Metal Additive Ti-6Al-4V.

Additive manufacturing technologies enable lightweight, functionally integrated designs and development of biomimetic structures. They contribute to the reduction in material waste and decrease in overall process duration. A major challenge for the qualification for aerospace applications is the surface quality. Considering Ti-64 laser powder bed fusion (LPBF) parts, particle agglomerations and resulting re-entrant features are characteristic of the upper surface layer. Wet-chemical post-processing of the components ensures reproducible surface quality for improved fatigue behaviour and application of functional coatings. The 3D SurFin® and chemical milling treatments result in smoother surface finishes with characteristic properties. In order to characterise these surfaces, three methods for surface texture measurement (contact and non-contact) were applied, namely confocal microscopy, fringe projection and stylus profilometry. The aim of this work was to show their suitability for measurement of laser powder bed fusion as-built and post-processed surfaces and compare results across the evaluated surface conditions. A user-oriented rating of the methods, summarising advantages and disadvantages of the used instruments specifically and the methods in general, is provided. Confocal microscopy reaches the highest resolution amongst the methods, but measurements take a long time. The raw data exhibit large measurement artefacts for as-built and chemically milled conditions, requiring proper data post-processing. The stylus method can only capture 2D profiles and the measurement was restricted by particle agglomerations and craters. However, the method (process and instrument) is entirely standardised and handheld devices are inexpensive, making it accessible for a large group of users. The fringe projection method was the quickest and easiest regarding measurement and data post-processing. Due to large areal coverage, reproduction of location when performing repeat measurements is possible. The spatial resolution is lower than for confocal microscopy but is still considered sufficiently high to characterise the investigated surface conditions.

Influence of Contour Scan Variation on Surface, Bulk and Mechanical Properties of LPBF-Processed AlSi7Mg0.6.

Metal additive manufacturing technologies have great potential for future use in load-bearing aerospace applications, requiring a deeper understanding of mechanical performance and influencing factors. The objective of this study was to investigate the influence of contour scan variation on surface quality, tensile and fatigue strength for laser powder bed fusion samples made of AlSi7Mg0.6 material and to create high-quality as-built surfaces. The samples were produced with identical bulk and different contour scan parameters to accommodate the investigation of the impact of as-built surface texture on mechanical properties. The bulk quality was evaluated by density measurements according to Archimedes' principle and tensile testing. The surfaces were investigated using the optical fringe projection method, and surface quality was assessed by the areal surface texture parameters Sa (arithmetic mean height) and Sk (core height, derived from material ratio curve). Fatigue life was tested at different load levels, and the endurance limit was estimated based on a logarithmic-linear relation between number of cycles and stress. All samples were found to have a relative density of more than 99%. Surface conditions distinctive in Sa and Sk were successfully created. The resulting mean values of the ultimate tensile strength σult are between 375 and 405 MPa for 7 different surface conditions. It was confirmed that the influence of contour scan variation on bulk quality is insignificant for the assessed samples. Regarding fatigue, one as-built condition was found to perform as well as surface post-processed parts and better than the as-cast material (compared to literature values). The fatigue strength at the endurance limit for 106 cycles is between 45 and 84 MPa for the three considered surface conditions.

Predicting water sorption and volume swelling in dense polymer systems via computer simulation.

Atomistic model structures of amorphous polyamide 6 (PA-6) and of an adhesive system consisting of the diglycidyl ether of bisphenol A (DGEBA) as epoxy resin and isophorone diamine (IPD) as a curing agent are generated. For the adhesive, we use a new approach for the generation of the cross-linked polymer networks. It takes into account the chemical reaction kinetics of the curing reaction and, therefore, results in more realistic network structures. On the basis of the corresponding model structures, the equilibrium water content and the swelling ratio of amorphous PA-6 and of the DGEBA+IPD networks are calculated via computer simulation for different thermodynamic conditions. A hybrid method is used combining the molecular dynamics technique with an accelerated test particle insertion method. The results are in reasonable agreement with experiments and, in the case of the PA-6 system, with results obtained via other computer simulation methods.

Determining the structure of α-phenylethyl isocyanide in chloroform by VCD spectroscopy and DFT calculations--simple case or challenge?

The present work provides a comprehensive theoretical and experimental study of the vibrational circular dichroism of (S)-α-phenylethyl isocyanide in chloroform. The structure in solution is investigated systematically by density functional theory calculations starting from the isolated molecule and then by considering solvent effects implicitly using the PCM and explicitly by taking into account molecular complexes of the isocyanide molecule and chloroform. Furthermore, the influence of dimerisation is evaluated, and it is finally found that the structure of (S)-α-phenylethyl isocyanide in chloroform is best described assuming a solvated dimer. These results are underlined by a quantitative correlation of the experimentally and theoretically obtained rotational strengths and a robust modes analysis.

VCD study of alpha-methylbenzyl amine derivatives: detection of the unchanged chiral motif.

Chiral alpha-methylbenzyl amine is a well known and often used chiral auxiliary, e.g., in the resolution of racemates or asymmetric catalysis. In this work, alpha-methylbenzyl amine and its derivatives N,alpha-dimethylbenzyl amine, N,N,alpha-trimethylbenzyl amine, and bis[alpha-methylbenzyl] amine were investigated by vibrational circular dichroism (VCD) spectroscopy and density functional theory (DFT). For all compounds, stable low energy conformers were obtained by the DFT calculations and based on those, the theoretical vibrational absorption (VA) and VCD spectra were calculated and compared with experimental spectra. Hence, the absolute configurations and conformational preferences were determined. A qualitative comparison of all the experimental VCD spectra of the investigated chiral molecules supported by the calculated ones is given which clearly shows similarities between the spectra of the different chiral amines. These can be assigned to vibrations of the unchanged chiral center.

Computational studies on polymer adhesion at the surface of gamma-Al2O3. I. The adsorption of adhesive component molecules from the gas phase.

We calculate the minimum energy paths and reaction energies of the adsorption of the epoxide adhesive components diglycidylesterbisphenol A (DGEBA), diethyltriamine (DETA), and the adhesion promoter 3-aminopropylmethoxysilane (AMEO) at two different sites on a model of the native Al2O3 surface, using the nudged elastic band algorithm in conjunction with self-consistent charge-density functional based tight binding. Our results show that the chosen combination of methods is well suited to obtain an overview of the reaction mechanisms and kinetics of the adsorption of organic molecules on inorganic surfaces. The obtained MEP-s show that there is preference for the adsorption of the adhesion promoter, AMEO, over the resin, DGEBA, while the adsorption of the curing agent, DETA, is unfavorable. Our approach also gives an insight into the ranges of the mechanical and electronic influences of the adsorption process on the interface, which neither full ab initio methods nor force field approaches can provide. These results will help to develop a quantum mechanics-molecular mechanics multiscale embedding scheme for more detailed studies of organic/inorganic hybrid interface reactions.

Theoretical study of the interaction between selected adhesives and oxide surfaces.

We investigate the competition of the various organic components of two representative adhesive systems for reactive defect sites at model surfaces of both SiO2 and Al2O3. The reaction energies of resin monomers, curing agents, and in some cases also of additional adhesion promoters with the defects are calculated. We applied a density-functional based tight-binding method including a self-consistent correction of the Mulliken charges, which has already proven to be a useful tool for computational materials science, delivering reliable structural and energetic information.