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

Low temperature heat capacity of severely deformed metallic glass

The low temperature heat capacity of amorphous materials reveals a low-frequency enhancement (boson peak) of the vibrational density of states, as compared with the Debye law. By measuring the low-temperature heat capacity of a Zr-based bulk metallic glass relative to a crystalline reference state, we show that the heat capacity of the glass is strongly enhanced after severe plastic deformation by high-pressure torsion, while subsequent thermal annealing at elevated temperatures leads to a significant reduction. The detailed analysis of corresponding molecular dynamics simulations of an amorphous Zr-Cu glass shows that the change in heat capacity is primarily due to enhanced low-frequency modes within the shear band region.Comment: 5 pages, 2 figure

A thermoviscoplastic model with damage for simultaneous hot/cold forging analysis

A constitutive model is presented for simultaneous hot/cold forming processes of steels. The phenomenological material theory is based on an enhanced rheological model and accounts temperature dependently for nonlinear hardening, thermally activated recovery effects, an improved description of energy storage and dissipation during plastic deformations, and damage evolution as well. A thermomechanically consistent treatment of dissipative heating due to inelastic deformations, recovery processes and damage mechanisms is applied. The constitutive model is implemented into a commercial FE-code. The material parameters of the effective model response are identified for a low alloyed steel and validated by means of a simultaneous hot/cold forging process

Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2

The influence of elastic strain on the lithium vacancy formation and migration in bulk LiCoO2 is evaluated by means of first-principles calculations within density functional theory (DFT). Strain dependent energies are determined directly from defective cells and also within linear elasticity theory from the elastic dipole tensor (Gij) for ground state and saddle point configurations. We analyze finite size-effects in the calculation of Gij, compare the predictions of the linear elastic model with those obtained from direct calculations of defective cells under strain and discuss the differences. Based on our data, we calculate the variations in vacancy concentration and mobility due to the presence of external strain in bulk LiCoO2 cathodes. Our results reveal that elastic in-plane and out-of-plane strains can significantly change the ionic conductivity of bulk LiCoO2 by an order of magnitude and thus strongly affect the performance of Li-secondary batteries

Solid-state amorphization of Cu nanolayers embedded in a Cu64Zr36 glass

Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is driven by a reduction of interface energy, which compensates the bulk excess energy of the amorphous nanolayer with respect to the crystalline phase up to a critical layer thickness. A simple thermodynamic model is derived, which describes the simulation results in terms of orientation-dependent interface energies. Detailed analysis reveals the structure of the amorphous nanolayer and allows a comparison to a quenched copper melt, providing further insights into the origin of excess and interface energy.Comment: 16 pages, 18 figure

Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr Based Metallic Glasses

The interaction of shear bands with crystalline nanoprecipitates in Cu-Zr-based metallic glasses is investigated by a combination of high-resolution TEM imaging and molecular-dynamics computer simulations. Our results reveal different interaction mechanisms: Shear bands can dissolve precipitates, can wrap around crystalline obstacles, or can be blocked depending on size and density of the precipitates. If the crystalline phase has a low yield strength, we also observe slip transfer through the precipitate. Based on the computational results and experimental findings, a qualitative mechanism map is proposed that categorizes the various processes as a function of the critical stress for dislocation nucleation, precipitate size, and distance.Comment: 16 pages, 15 figure

From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour

Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of metallic glasses has been proposed. Here, we study this crossover using molecular dynamics simulations on bulk glasses, glass-crystal nanocomposites, and nanocrystals of Cu64Zr36 with varying crystalline volume fractions induced by long-time thermal annealing. We find that the grain boundary phase behaves like a metallic glass under constraint from the abutting crystallites. The transition from glass-like to grain-boundary-mediated plasticity can be classified into three regimes: (1) For low crystalline volume fractions, the system resembles a glass-crystal composite and plastic flow is localised in the amorphous phase; (2) with increasing crystalline volume fraction, clusters of crystallites become jammed and the mechanical response depends critically on the relaxation state of the glassy grain boundaries; (3) at grain sizes $\geq$ 10 nm, the system is jammed completely, prohibiting pure grain-boundary plasticity and instead leading to co-deformation. We observe an inverse Hall-Petch effect only in the second regime when the grain boundary is not deeply relaxed. Experimental results with different grain boundary states are therefore not directly comparable in this regime.Comment: 19 pages, 17 figure

Anomalous compliance and early yielding of nanoporous gold

We present a study of the elastic and plastic behavior of nanoporous gold in compression, focusing on molecular dynamics simulation and inspecting experimental data for verification. Both approaches agree on an anomalously high elastic compliance in the early stages of deformation, along with a quasi immediate onset of plastic yielding even at the smallest load. Already before the first loading, the material undergoes spontaneous plastic deformation under the action of the capillary forces, requiring no external load. Plastic deformation under compressive load is accompanied by dislocation storage and dislocation interaction, along with strong strain hardening. Dislocation-starvation scenarios are not supported by our results. The stiffness increases during deformation, but never approaches the prediction by the relevant Gibson-Ashby scaling law. Microstructural disorder affects the plastic deformation behavior and surface excess elasticity might modify elastic response, yet we relate the anomalous compliance and the immediate yield onset to an atomistic origin: the large surface-induced prestress induces elastic shear that brings some regions in the material close to the shear instability of the generalized stacking fault energy curve. These regions are elastically highly compliant and plastically weak