Martin Steinhauser

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This review discusses several computational methods used on different length and time scales for the simulation of material behavior. First, the importance of physical modeling and its relation to computer simulation on multiscales is discussed. Then, computational methods used on different scales are shortly reviewed, before we focus on the molecular(More)
We propose a thermodynamically consistent and energy-conserving temperature coupling scheme between the atomistic and the continuum domain. The coupling scheme links the two domains using the DPDE (Dissipative Particle Dynamics at constant Energy) thermostat and is designed to handle strong temperature gradients across the atomistic/continuum domain(More)
Rheological properties of pitch and pitch/coke mixtures at temperatures around 150 ˝ C are of great interest for the carbon anode manufacturing process in the aluminum industry. In the present work, a cohesive viscoelastic contact model based on Burger's model is developed using the discrete element method (DEM) on the YADE, the open-source DEM software. A(More)
Motivated by a recently predicted structure of diamond-like BC 2 with a high claimed hardness of 56 GPa (J., we focus on whether this tetragonal BC 2 (t-BC 2) is superhard or not in spite of such an ultrahigh theoretical hardness. The mechanical properties of t-BC 2 were thus further extended by using the first principles in the framework of density(More)
Recently, a new high-pressure semiconductor phase of Ca 2 C (space group Pnma) was successfully synthesized, it has a low-pressure metallic phase (space group C2/m). In this paper, a systematic investigation of the pressure-induced phase transition of Ca 2 C is studied on the basis of first-principles calculations. The calculated enthalpy reveals that the(More)
Deformation modes were studied for Ti 3 AN (A = Al, In and Tl) by applying strain to the materials using first-principle calculations. The states of the bonds changed during the deformation process, and the TiN bonds remained structurally stable under deformation. The elastic anisotropy, electronic structures, hardness, and minimum thermal conductivity of(More)
A series of carbon-based superconductors XC 6 with high T c were reported recently. In this paper, based on the first-principles calculations, we studied the mechanical properties of these structures, and further explored the XC 12 phases, where the X atoms are from elemental hydrogen to calcium, except noble gas atoms. The mechanically-and(More)
I4–carbon was first proposed by Zhang et al., this paper will report regarding this phase of carbon. The present paper reports the structural and elastic properties of the three-dimensional carbon allotrope I4–carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted(More)
Using the first-principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a novel monoclinic C2/m structure for ZrB 3 , which is more energetically favorable than the previously proposed FeB 3-, TcP 3-, MoB 3-, WB 3-, and OsB 3-type structures in the considered pressure range. The new phase is mechanically and(More)
Deformable polydimethylsiloxane (PDMS) microfluidic devices embedded with three differently-shaped obstacles (hexagon, square, and triangle) were used to examine the significant challenge to classical fluid dynamics. The significant factors in determining a quasi-steady state value of flow velocity (v) QS and pressure drop per unit length (∆P/∆x) QS were(More)