Ab-initio friction forces on the nanoscale: A DFT study of fcc Cu(111)

While there are a number of models that tackle the problem of calculating friction forces on the atomic level, providing a completely parameter-free approach remains a challenge. Here we present a quasi-static model to obtain an approximation to the nanofrictional response of dry, wearless systems based on quantum mechanical all-electron calculations. We propose a mechanism to allow dissipative sliding, which relies on atomic relaxations. We define two different ways of calculating the mean nanofriction force, both leading to an exponential friction-versus-load behavior for all sliding directions. Since our approach does not impose any limits on lengths and directions of the sliding paths, we investigate arbitrary sliding directions for an fcc Cu(111) interface and detect two periodic paths which form the upper and lower bound of nanofriction. For long aperiodic paths the friction force convergences to a value in between these limits. For low loads we retrieve the Derjaguin generalization of Amontons-Coulomb kinetic friction law which appears to be valid all the way down to the nanoscale. We observe a non-vanishing Derjaguin-offset even for atomically flat surfaces in dry contact.Comment: 9 pages, 8 figures, submitted to Physical Review

Thermostat Influence on the Structural Development and Material Removal during Abrasion of Nanocrystalline Ferrite

We consider a nanomachining process of hard, abrasive particles grinding on the rough surface of a polycrystalline ferritic work piece. Using extensive large-scale molecular dynamics (MD) simulations, we show that the mode of thermostatting, i.e., the way that the heat generated through deformation and friction is removed from the system, has crucial impact on tribological and materials related phenomena. By adopting an electron-phonon coupling approach to parametrize the thermostat of the system, thus including the electronic contribution to the thermal conductivity of iron, we can reproduce the experimentally measured values that yield realistic temperature gradients in the work piece. We compare these results to those obtained by assuming the two extreme cases of only phononic heat conduction and instantaneous removal of the heat generated in the machining interface. Our discussion of the differences between these three cases reveals that although the average shear stress is virtually temperature independent up to a normal pressure of approximately 1 GPa, the grain and chip morphology as well as most relevant quantities depend heavily on the mode of thermostatting beyond a normal pressure of 0.4 GPa. These pronounced differences can be explained by the thermally activated processes that guide the reaction of the Fe lattice to the external mechanical and thermal loads caused by nanomachining

Suppression of material transfer at contacting surfaces: The effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and C$_{\text{dia}}$ surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the C$_{\text{dia}}$ surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.Comment: 27 pages, 8 figure

Development and Evaluation of Interactive, Research-oriented Teaching Elements for Raising the Students' Interest in Research and for Facilitating the Achievement of Educational Objectives within the Lecture "Atomistic Materials Modeling"

The lecture "Atomistic Materials Modeling" is a core qualification of the master program "materials science" at the Hamburg University of Technology (TUHH). Within the lecture, various modern methods for atomistic materials modeling are presented. Originally, the course was conceived as a traditional lecture. That didactic-methodical conception, however, does not seem to be ideal to support the students in reaching the educational objectives and to foster the students' interest in the covered topics. A new didactic concept based on interactive engagement is designed to allow for a more individual and research-oriented learning experience of the students. To this end, team-work units involving worksheets and computer exercises are established replacing traditional lectures. Additionally, the students get the possibility to sketch research proposals in small teams during their individual study time. The students are supposed to apply, discuss, and immerse themselves in selected topics of the lecture via those new elements. The effects of these innovations on the students' ability to reach the educational objectives and on their level of interest in related research activities are investigated in this work using several questionnaires, observations by the lectures, and the results of the final exams as data sources. The analysis shows that the students are highly in favor of the new, interactive elements. Those elements support the students in reaching important educational objectives of the lecture. Moreover, the interest in research is increased. The questionnaires and exams, however, indicate some room for improvement. For example, the assessment of the limitations of different methods is difficult for the students. Consequently, an updated version of the presented concept including the findings of this work is supposed to be implemented in the future.Comment: 9 pages, 5 figures. Except for the abstract, the language of this paper is Germa

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems of industrial and tribological interest. Here we simulated within the framework of density functional theory (DFT) the adsorption of isooctane (2,2,4-trimethylpentane) and ethanol on a Fe(100) surface, employing various exchange-correlation functionals to take vdW forces into account. In particular, this paper discusses the effect of vdW forces on the magnitude of adsorption energies, equilibrium geometries and their role in the binding mechanism. According to our calculations, vdW interactions increase the adsorption energies and reduce the equilibrium distances. Nevertheless, they do not influence the spatial configuration of the adsorbed molecules. Their effect on the electronic density is a non-isotropic, delocalized accumulation of charge between the molecule and the slab. In conclusion, vdW forces are essential for the adsorption of isooctane and ethanol on a bcc Fe(100) surface

Anthropomorphic Coding of Speech and Audio: A Model Inversion Approach

Auditory modeling is a well-established methodology that provides insight into human perception and that facilitates the extraction of signal features that are most relevant to the listener. The aim of this paper is to provide a tutorial on perceptual speech and audio coding using an invertible auditory model. In this approach, the audio signal is converted into an auditory representation using an invertible auditory model. The auditory representation is quantized and coded. Upon decoding, it is then transformed back into the acoustic domain. This transformation converts a complex distortion criterion into a simple one, thus facilitating quantization with low complexity. We briefly review past work on auditory models and describe in more detail the components of our invertible model and its inversion procedure, that is, the method to reconstruct the signal from the output of the auditory model. We summarize attempts to use the auditory representation for low-bit-rate coding. Our approach also allows the exploitation of the inherent redundancy of the human auditory system for the purpose of multiple description (joint source-channel) coding

Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?

Atomic resolution structures of cys-loop receptors, including one of a γ-aminobutyric acid type A receptor (GABA(A) receptor) subtype, allow amazing insights into the structural features and conformational changes that these pentameric ligand-gated ion channels (pLGICs) display. Here we present a comprehensive analysis of more than 30 cys-loop receptor structures of homologous proteins that revealed several allosteric binding sites not previously described in GABA(A) receptors. These novel binding sites were examined in GABA(A) receptor homology models and assessed as putative candidate sites for allosteric ligands. Four so far undescribed putative ligand binding sites were proposed for follow up studies based on their presence in the GABA(A) receptor homology models. A comprehensive analysis of conserved structural features in GABA(A) and glycine receptors (GlyRs), the glutamate gated ion channel, the bacterial homologs Erwinia chrysanthemi (ELIC) and Gloeobacter violaceus GLIC, and the serotonin type 3 (5-HT(3)) receptor was performed. The conserved features were integrated into a master alignment that led to improved homology models. The large fragment of the intracellular domain that is present in the structure of the 5-HT(3) receptor was utilized to generate GABA(A) receptor models with a corresponding intracellular domain fragment. Results of mutational and photoaffinity ligand studies in GABA(A) receptors were analyzed in the light of the model structures. This led to an assignment of candidate ligands to two proposed novel pockets, candidate binding sites for furosemide and neurosteroids in the trans-membrane domain were identified. The homology models can serve as hypotheses generators, and some previously controversial structural interpretations of biochemical data can be resolved in the light of the presented multi-template approach to comparative modeling. Crystal and cryo-EM microscopic structures of the closest homologs that were solved in different conformational states provided important insights into structural rearrangements of binding sites during conformational transitions. The impact of structural variation and conformational motion on the shape of the investigated binding sites was analyzed. Rules for best template and alignment choice were obtained and can generally be applied to modeling of cys-loop receptors. Overall, we provide an updated structure based view of ligand binding sites present in GABA(A) receptors