Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten

Atomic simulations are widely used to study the mechanics of small contacts for many contact loading processes such as nanometric cutting, nanoindentation, polishing, grinding and nanoimpact. A common assumption in most such studies is the idealisation of the impacting material (indenter or tool) as a perfectly rigid body. In this study, we explore this idealisation and show that active chemical interactions between two contacting asperities lead to significant deviations of atomic scale contact mechanics from predictions by classical continuum mechanics. We performed a testbed study by simulating velocity-controlled, fixed displacement nanoindentation on single crystal tungsten using five types of indenter (i) a rigid diamond indenter (DI) with full interactions, (ii) a rigid indenter comprising of the atoms of the same material as that of the substrate i.e. tungsten atoms (TI), (iii) a rigid diamond indenter with pairwise attraction turned off, (iv) a deformable diamond indenter and (v) an imaginary, ideally smooth, spherical, rigid and purely repulsive indenter (RI). Corroborating the published experimental data, the simulation results provide a useful guideline for selecting the right kind of indenter for atomic scale simulations

Solutions of critical raw materials issues regarding iron-based alloys

The Critical Raw Materials (CRMs) list has been defined based on economic importance and supply risk by the European Commission. This review paper describes two issues regarding critical raw materials: the possibilities of their substitution in iron-based alloys and the use of iron-based alloys instead of other materials in order to save CRMs. This review covers strategies for saving chromium in stainless steel, substitution or lowering the amounts of carbide-forming elements (especially tungsten and vanadium) in tool steel and alternative iron-based CRM-free and low-CRM materials: austempered ductile cast iron, high-temperature alloys based on intermetallics of iron and sintered diamond tools with an iron-containing low-cobalt binder

Extended Regression Analysis for Debye–Einstein Models Describing Low Temperature Heat Capacity Data of Solids

Heat capacity data of many crystalline solids can be described in a physically sound manner by Debye–Einstein integrals in the temperature range from 0K to 300K. The parameters of the Debye–Einstein approach are either obtained by a Markov chain Monte Carlo (MCMC) global optimization method or by a Levenberg–Marquardt (LM) local optimization routine. In the case of the MCMC approach the model parameters and the coefficients of a function describing the residuals of the measurement points are simultaneously optimized. Thereby, the Bayesian credible interval for the heat capacity function is obtained. Although both regression tools (LM and MCMC) are completely different approaches, not only the values of the Debye–Einstein parameters, but also their standard errors appear to be similar. The calculated model parameters and their associated standard errors are then used to derive the enthalpy, entropy and Gibbs energy as functions of temperature. By direct insertion of the MCMC parameters of all 4·105 computer runs the distributions of the integral quantities enthalpy, entropy and Gibbs energy are determined

Influence of Finite Mobilities of Triple Junctions on the Grain Morphology and Kinetics of Grain Growth

Grain boundary networks composed of equal microstructural elements were investigated in a recent paper. In this work a more complicated artificial grain topology consisting of one four-sided, two six-sided and one eight-sided grain is designed to further investigate the influence of grain boundary and triple junction mobilities on the kinetics of the system in more detail. Depending on the value of the equal mobility of all triple junctions, the initially square-shaped four-sided grain changes its shape to become more or less rectangular. This indicates that the grain morphology is influenced by the value of the mobility of the triple junctions. It is also demonstrated that a grain arrangement with low mobility triple junctions controlling the kinetics of grain growth enhances growth of the large eight-sided grains. In addition, grain growth is investigated for different values of mobilities of triple junctions and grain boundaries. A strong elongation of several grains is predicted by the modeling results for reduced mobilities of the microstructural grain boundary elements. The two-dimensional modeling results are compared to micrographs of a heat-treated titanium niobium microalloyed steel. This feature, namely the evolution of elongated grains, is observed in the micrograph due to the pinning effect of (Ti, Nb)C precipitates at elevated soaking temperatures of around 1100 °C. Furthermore, the experiments show that a broader distribution of the grain sizes occur at 1100 °C compared to soaking temperatures, where pinning due to precipitates plays a less prominent role. A widening of the distribution of the grain sizes for small triple junction mobilities is also predicted by the unit cell model

Kinetics of Grain Boundary Networks Controlled by Triple Junction and Grain Boundary Mobility

The kinetics of a triple junction of grain boundaries with distinct specific energies and mobilities and a finite mobility of the triple junction is investigated. The microstructure is approximated by different 2D settings consisting of typical structural elements. First, the migration of the triple point together with the adjacent grain boundaries, is simulated, assuming that the grains are infinitely large. Secondly, growth or shrinkage of finite n-sided grains is simulated by altering the boundary conditions and the results are compared to the already published analytical solution. The numerical results coincide with the corrected analytical solution. This solution can be derived either by applying the principle of maximum dissipation, or by applying the force balance at the triple junction within the framework of linear irreversible thermodynamics. The change of the area of infinite and finite grains is investigated analytically and numerically. By comparing the results of both approaches, the influence of the initial topology of the structural elements on the kinetics of grain growth can be estimated. Furthermore, the kinetics of grain growth of different idealized grain boundary networks is investigated. It is shown that square shaped grains surrounded by hexagons and dodecagons result in a more realistic grain growth scenarios than squares surrounded by octagons. A deviation from idealized grain boundary arrangements is e.g., observed, due to different triple junction mobilities, and the initially n-sided regular grain deforms in a complex manner

An In-Situ LSCM Study on Bainite Formation in a Fe-0.2C-1.5Mn-2.0Cr Alloy

Direct microscopic observation of the isothermal bainite evolution in terms of nucleation events, the location of the nuclei, as well as their growth is very valuable for the refinement of models predicting the kinetics of bainite transformation. To this aim, the microstructural evolution in a Fe-0.2C-1.5Mn-2.0Cr alloy during isothermal bainite formation at temperatures between 723 K and 923 K is monitored in situ using high temperature laser scanning confocal microscopy (LSCM). Both the nucleation and the growth kinetics of the bainitic plates are analyzed quantitatively. Bainitic plates are observed to nucleate on three different types of locations in the grain: at austenitic grain boundaries, on newly-formed bainite plates and at unspecific sites within the austenite grains. Grain boundary nucleation is observed to be the dominant nucleation mode at all transformation temperatures. The rate of nucleation is found to vary markedly between different austenite grains. The temperature dependence of the average bainite nucleation rate is in qualitative agreement with the classical nucleation theory. Analysis of plate growth reveals that also the lengthening rates of bainite plates differ strongly between different grains. However, the lengthening rates do not seem to be related to the type of nucleation site. Analysis of the temperature dependence of the growth rate shows that the lengthening rates at high temperatures are in line with a diffusional model when a growth barrier of 400 J mol−1 is considered

Sample video of isothermal bainite transformation at 723 K

This video shows in-situ bainite formation in Fe-0.2C-1.5Mn-2.0Cr (all in mass%) steel at T= 723 K (450 ℃) recorded using high temperature Confocal Laser Scanning Microscopy Method. This experiment has been conducted in the Montanuniversität Leoben, Austria

Solutions of Critical Raw Materials Issues Regarding Iron-Based Alloys.

The Critical Raw Materials (CRMs) list has been defined based on economic importance and supply risk by the European Commission. This review paper describes two issues regarding critical raw materials: the possibilities of their substitution in iron-based alloys and the use of iron-based alloys instead of other materials in order to save CRMs. This review covers strategies for saving chromium in stainless steel, substitution or lowering the amounts of carbide-forming elements (especially tungsten and vanadium) in tool steel and alternative iron-based CRM-free and low-CRM materials: austempered ductile cast iron, high-temperature alloys based on intermetallics of iron and sintered diamond tools with an iron-containing low-cobalt binder

Transient phase fraction and dislocation density estimation from in-situ X-ray diffraction data with a low signal-to-noise ratio using a Bayesian approach to the Rietveld analysis

We describe the analysis of in-situ HT-XRD data of a dual phase stainless steel exposed to a complex thermal cycle of heating, holding and cooling. For the conditions used only low quality diffraction data could be collected. Peak positions, peak areas and peak broadening are modeled by the Rietveld method. The low signal-to noise ratio and the presence of artificial peaks due to tube tails complicate the data evaluation. In a first attempt the parameters are refined by a local optimization procedure (e.g. Levenberg-Marquardt). However, this procedure fails by being caught in one of several local minima. Next, a Bayesian approach with a Markov Chain Monte Carlo (MCMC) algorithm is used as a global optimization procedure to refine the simulated Rietveld diffractograms. Accurate estimates of the evolution of the phase fractions and dislocation densities in martensite and austenite during all stages of the thermal cycle are obtained by this MCMC algorithm. While an approach based on multivariate second order Taylor series completely underestimates the error, the uncertainties in the model parameters could be estimated appropriately from histograms obtained by the MCMC method.Green Open Access added to TU Delft Institutional Repository ‘You share, we take care!’ – Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.Novel Aerospace Material