Adham Hashibon

Adham Hashibon
Fraunhofer Institute for Mechanics of Materials IWM · Business Unit Manufacturing Processes

PhD

About

41
Publications
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819
Citations

Publications

Publications (41)
Technical Report
This satellite meeting of the EuroNanoForum2021 was organised by the European Materials Modelling Council (EMMC ASBL) and the European Materials Characterisation Council (EMCC). European industrial manufacturing requires the developments of novel, and integrated, characterisation methodologies and computational modelling, especially for establishi...
Preprint
Full-text available
Methods and tools are constantly sought by manufacturing organisations to help reduce the time to reach decisions and solve problems, to reduce the costs of running the business, and to improve solution flexibility by providing different perspectives to a given question or problem. Materials modelling is seen as part of an emerging toolkit to help...
Conference Paper
Full-text available
We present a new method for coupling fluid and particle systems that works by directly manipulating the flow field variables, mimicking the presence of solid particles rather than adding additional force terms in the governing equations as, e.g., in the traditional immersed boundary method (IBM). We demonstrate an implementation based on the open s...
Conference Paper
Materials modelling is understood to include science based predictive methods describing any type of chemical and material at any level of granularity, i.e. electronic, atomistic, mesoscopic and continuum modelling. Methods in use today have their origins in a wide range of communities, such as computational chemistry, solid state physics, material...
Article
We describe three distinct approaches to visualization for multiscale materials modelling research. These have been developed with the framework of the SimPhoNy FP7 EU-project, and complement each other in their requirements and possibilities. All have been integrated via wrappers to one or more of the simulation approaches within the SimPhoNy proj...
Article
Full-text available
The testing and manufacturing of lab-on-a-chip devices increasingly require lower lead times from conception to market. In order to supply a potential answer to this burgeoning demand, the work herein explores a design and prototyping process for biocompatible surfaces with designed wetting states ranging from slightly hydrophilic behavior to super...
Chapter
The aim of the European Materials Modelling Council (EMMC) is to establish current and forward looking complementary activities necessary to bring the field of materials modelling closer to the demands of manufacturers (both small and large enterprises) in Europe. The ultimate goal is that materials modelling and simulation will become an integral...
Article
Bi2Te3 and CoSb3 based nanomaterials were synthesized and their thermoelectric, structural, and vibrational properties analyzed to assess and reduce ZT-limiting mechanisms. The same preparation and/or characterization methods were applied in the different materials systems. Single-crystalline, ternary p-type Bi15Sb29Te56, and n-type Bi38Te55Se7 nan...
Article
We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and order-disorder phase transitions that are relevant for conductivity optimization. Ionic transport in this materials f...
Article
Die filling is an important part of the powder handling process chain that greatly influences the characteristic structure and properties of the final part. Predictive modelling and simulation of the die-filling process can greatly contribute to the optimization of the part and the whole production procedure, e.g. by predicting the resulting powder...
Article
Full-text available
We describe both educational and research oriented examples of electronic density visualization with AViz. Several detailed cases are presented and the procedures for their preparation are described.
Article
Spray drying is an important process in powder technology as it transforms fine primary powder into processable granules. While various investigations of granule formation exist, the role of surface tension on the evolution of the granule morphology has not been investigated in much detail. This work closes this gap by using numerical simulations o...
Article
Abstractauthoren The influence of point defects on the lattice thermal conductivity and vibrational properties of BiTe were studied by using equilibrium and non-equilibrium molecular-dynamics simulations. Three types of point defects at various concentrations were considered, namely Bi and Te vacancies and Bi anti-sites. It is shown that point defe...
Chapter
A scientific challenge in developing thermoelectric materials is to achieve a delicate balance between the thermal and electrical properties of the material. Point defects influence directly the concentration and mobility of both electrical charge carriers (electrons or holes) and thermal energy carriers (phonons). Controlling and varying the type...
Article
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-dimensional visualization of charge density is challenging, especially when several molecular/a...
Article
In the ceramic industry, spray drying is an important process transforming fine primary powder into processable granular material. Granule formation at spray drying has been investigated in the past and plausible explanatory models have been established for the governing mechanisms of granule formation. In this study, we use numerical modeling via...
Article
For flows at the micro and nano scales the surface to volume fraction is increased and therefore the behavior of fluids in contact with solid structures is primarily dominated by surface tension effects. Modeling of surface tension effects at nano and micro scales using smoothed particle hydrodynamics requires an efficient description not only of t...
Article
The effect of dimensionality and nanostructure on thermoelectric properties in Bi2Te3-based nanomaterials is summarized. Stoichiometric, single-crystalline Bi2Te3 nanowires were prepared by potential-pulsed electrochemical deposition in a nanostructured Al2O3 matrix, yielding transport in the basal plane. Polycrystalline, textured Sb2Te3 and Bi2Te3...
Article
Full-text available
A common joining method in microelectronics is thermosonic bonding of gold wires to aluminium pads deposited on the integrated circuit. In the interface between the wire and the pad a number of intermetallic compounds AlxAuy can develop, which significantly affect the mechanical properties and corrosion resistance of the bonds. Based on Onsager’s e...
Article
We present a first-principles study of the native point defects in the thermoelectric material Bi2Te3. Calculated formation energies of defects and electronic densities of states were analyzed in detail. The most prominent native point defects considered are vacancies and antisite defects on the Bi, Te1, and Te2 sublattices of the Bi2Te3 structure....
Article
Full-text available
For hot rolling applications it is essential to have materials with excellent high-temperature properties. Silicon nitride combines the properties optimum relevant to such high demanding applications, including thermal shock resistance, low density, high elastic modulus and low coefficient of friction. However, its chemical stability and corrosion...
Article
Real-time observations of Al-Al2O3 dynamic liquid-solid interfaces on the atomic scale indicate the presence of structural ordering in the liquid at the solid-liquid interface. The main problem with direct high resolution transmission electron microscopy (HRTEM) interpretation is that the imaging conditions and aberrations in the imaging system hav...
Article
We use molecular dynamics simulations to calculate the phonon energy emitted during rapid crack propagation in brittle crystals. We show that this energy is different for different crack planes and propagation directions and that it is responsible for various phenomena at several length scales: energetically preferred crack systems and crack deflec...
Article
Different approaches to study wetting and adhesion by applying density-functional theory (DFT) methods are highlighted. The ab initio thermodynamics method is used to demonstrate the link between the calculated work of separation and the work of adhesion and wetting angles from sessile-drop measurements. An approach to extend DFT calculations to th...
Article
The adhesion and residual strain of Ni thin-film coatings on g-Fe and a-Fe substrates are investigated by ab initio calculations using density functional theory (DFT) in the local density approximation (LDA), and by an empirical FinnisSinclair type interatomic potential utilizing angle dependent terms. The results from the DFT and empirical potenti...
Article
An angle-dependent interatomic potential has been developed for the Cu-Ta system by crossing two existing potentials for pure Cu and Ta. The cross-interaction functions have been fitted to first-principles data generated in this work. The potential has been extensively tested against first-principles energies not included in the fitting database an...
Article
The adhesion, stability, and wetting behavior at interfaces between thin Cu films and clean Ta (110) substrates are investigated by first-principles calculations using density functional theory (DFT) in the local-density approximation. Interfaces between pseudomorphic body-centered-tetragonal thin films of Cu, strained face-centered-cubic thin film...
Article
The electronic structure of Cu(111)/α-Al2O3(0001) interfaces with two experimentally observed orientation relationships were studied in terms of local site and angular-momentum-projected electronic densities of states. The electronic band structures were calculated using density functional theory in the local density approximation. The local densit...
Article
The atomistic structure and the energetics of Cu(111)/α-Al2O3(0001) interfaces for two experimentally observed interface orientation relationships were investigated from first-principles by means of the mixed-basis pseudopotential method. In the first orientation relationship, the [11¯0] direction of Cu is parallel to the [101¯0] direction of α-Al2...
Article
We discuss the rôle of visualization in atomistic modeling, presenting arguments in favor and noting that visualization facilitates discussion with experimental collaborators and presentation. The MC and MD calculations made in the Computational Physics Group at the Technion include modeling of diamond/graphite systems and aluminium/alumina interfa...
Article
The positioning of the reference electrode (RE) for testing electrode properties on solid electrolytes (SEs), in particular on solid oxide fuel cells (SOFCs), is in dispute. We suggest here a design that yields the electrode overpotential with only a negligible ohmic contribution from the solid electrolyte bulk, is quite insensitive to small inaccu...
Article
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium crystalline positions while liquid atoms were free to move. The density profile at the interface was investigated...
Article
Full-text available
In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium fcc crystalline positions while liquid atoms were free to move. A direct correlation between t...
Chapter
We report on recent efforts in our research group to visualize data sets resulting from atomistic simulations, and to communicate these visualizations over high-bandwidth internet connections.
Chapter
We have developed an approach to three-dimensional visualization suitable for molecular dynamics and simulated annealing modelling projects. We discuss the reasons for our software selection and development as well as the technical basis of the approach, and describe a video illustrating some of these calculations.
Article
We report on Ising lattice-gas simulations of surfaces of a hexagonal-close-packed (hcp) crystal as a function of temperature and higher neighbor interactions using sample sizes up to 160×160×40 sites. The hcp lattice represents 4He on which three roughening transitions have been observed experimentally. Most previous simulation studies on rougheni...
Chapter
Direct observation of three equilibrium roughening transitions (at about one degree Kelvin) for HCP He4 was possible because equilibrium between the solid and superfluid phases of helium can be reached on the scale of seconds. While this provides an exciting opportunity for comparison between experimental data and models for the roughening transiti...
Article
We have carried out numerical simulations to investigate roughening on4He crystal surfaces. Algorithms were constructed for an h.c.p. crystal, incorporating van-der-Waals interatomic interactions. The Wulff plot was calculated at 0 K. Also, by sectioning the crystal in several symmetry directions, roughening temperatures, TR, have been calculated f...
Article
The present work focuses on the determination of the effective thermoelastic properties and the statistical characterization of stress fluctuations in silicon nitride's local phases. For that purpose, full field finite element solutions have been considered, based on 3D electron backscatter diffraction (EBSD) data of silicon nitride. A second-order...

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Projects (2)
Project
OntoTrans support materials and process design in manufacturing industry. Based on an Artificial Intelligence approach, industrial end users can connect their manufacturing process challenges with relevant information sources and materials modelling solutions. OntoTrans provides smart targeted guidance from the initial user case specification to actual materials modelling workflows with related validation, verification and uncertainty quantifications to deliver a complete 'translation' experience to companies. This is achieved via analysis of available data (data fusion), modelling workflow options, simulation and contextual results interpretation. OntoTrans is fully integrated into existing and emerging developments in materials and manufacturing, including integration with digital materials modelling marketplaces and open simulation platforms. Its footing on the European Materials & Modelling Ontology ensures wide interoperability and standardisation. OntoTrans is developed and tested alongside four industrial challenges covering different types of materials and industries, targeting increased competitiveness by means of a semantic data-driven and agile approach.
Project
Develop an ontology for materials science including materials modelling and characterisation. The ontology should be consistent with fundamental science laws and the scientific method. It should represent modelling consistent with CEN Workshop Agreement CWA17284 on Materials modelling - terminology, classification and metadata