V. Vítek

Bio: V. Vítek is an academic researcher from University of Pennsylvania. The author has contributed to research in topics: Dislocation & Slip (materials science). The author has an hindex of 9, co-authored 9 publications receiving 1989 citations. Previous affiliations of V. Vítek include University of Oxford & Czechoslovak Academy of Sciences.

Intrinsic stacking faults in body-centred cubic crystals

Abstract: A study of the possibility of the existence of stacking faults in b.c.c. crystals on {110} and {112} planes has been performed, representing the lattice by a central force interaction between atoms. The same study was also carried out for {111} planes in f.c.c. crystals. The results for the f.c.c. lattice are in full agreement with the predictions based on a hard-sphere model. However, the results for the b.c.c. lattice are very different and suggest that no stable instrinsic stacking faults of the same type as in f.c.c. crystals can exist either on {110} or on {112} planes in b.c.c. crystals.

The core structure of ½(111) screw dislocations in b.c.c. crystals

Abstract: A relaxation-type calculation of the structure of the dislocation core has been made for the ½ 〈111〉 screw dislocation in b.c.c. crystals, using a variety of central-force potentials. Two stable configurations were found, corresponding to the centre of the dislocation being along either the left-hand or the right-hand type of three-fold screw axis in the crystal. These two configurations differed only in the very centre. For both configurations and for all potentials, the core structure possessed three-fold symmetry, the largest displacements being in the directions in which displacements on (211) type planes were in the twinning sense. The structure can be described by a combination of large displacements on {110} type planes, plus ‘stacking faults’, 1–2b wide on {211} type planes in the twinning sense only. An investigation of the effect of boundary conditions showed that any errors caused by incomplete relaxation were negligible, and that changing the initial dislocation position or the positi...

The Effect of Shear Stress on the Screw Dislocation Core Structure in Body-Centred Cubic Lattices

Abstract: The behaviour of the ½ a screw dislocation core in the presence of an external shear stress on {110} planes has been studied for a variety of effective interionic potentials, each representing a stable b. c. c. lattice. The distortion and motion of the core are described using the concept of fractional dislocations, which are imperfect dislocations bounding a ribbon of generalized (unstable) stacking fault. Three essentially distinct types of movement are found, and the relation of these to plastic flow and twinning in real b. c. c. metals is discussed. It is found that the movement of the dislocation core can be rationalized in terms of the relative stresses needed to create generalized stacking faults on {110} and {112} planes.

SLIP AND THE CONCEPTION OF SPLITTING OF DISLOCATIONS IN b.c.c. METALS

Abstract: The specific features of the slip geometry in b.c.c. metals are reviewed. The properties of sessile and glissile splittings of screw dislocations on both {110} and {112} planes are then discussed a...

Dislocation nucleation from a crack tip : an analysis based on the Peierls concept

Abstract: Dislocation nucleation from a stressed crack tip is analyzed based on the Peierls concept. A periodic relation between shear stress and atomic shear displacement is assumed to hold along the most highly stressed slip plane emanating from a crack tip. This allows some small slip displacement to occur near the tip in response to small applied loading and, with increase in loading, the incipient dislocation configuration becomes unstable and leads to a fully formed dislocation which is driven away from the crack. An exact solution for the loading at that nucleation instability is developed via the J -integral for the case when the crack and slip planes coincide, and an approximate solution is given when they do not. Solutions are also given for emission of dissociated dislocations, especially partial dislocation pairs in fcc crystals. The level of applied stress intensity factors required for dislocation nucleation is shown to be proportional to √γ us , where γ us , the unstable stacking energy, is a new solid state parameter identified by the analysis. It is the maximum energy encountered in the block-like sliding along a slip plane, in the Burgers vector direction, of one half of a crystal relative to the other. Approximate estimates of γ us are summarized and the results are used to evaluate brittle vs ductile response in fcc and bcc metals in terms of the competition between dislocation nucleation and Griffith cleavage at a crack tip. The predictions seem compatible with known behavior and also show that in many cases solids which are predicted to first cleave under pure mode I loading should instead first emit dislocations when that loading includes very small amounts of mode II and III shear. The analysis in this paper also reveals a feature of the near-tip slip distribution corresponding to the saddle point energy configuration for cracks that are loaded below the nucleation threshold, as is of interest for thermal activation.

Recent advances and applications of machine learning in solid-state materials science

Abstract: One of the most exciting tools that have entered the material science toolbox in recent years is machine learning. This collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied research. At present, we are witnessing an explosion of works that develop and apply machine learning to solid-state systems. We provide a comprehensive overview and analysis of the most recent research in this topic. As a starting point, we introduce machine learning principles, algorithms, descriptors, and databases in materials science. We continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal structure. Then we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine learning. We review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of applications. Two major questions are always the interpretability of and the physical understanding gained from machine learning models. We consider therefore the different facets of interpretability and their importance in materials science. Finally, we propose solutions and future research paths for various challenges in computational materials science.

Intrinsic stacking faults in body-centred cubic crystals

Abstract: A study of the possibility of the existence of stacking faults in b.c.c. crystals on {110} and {112} planes has been performed, representing the lattice by a central force interaction between atoms. The same study was also carried out for {111} planes in f.c.c. crystals. The results for the f.c.c. lattice are in full agreement with the predictions based on a hard-sphere model. However, the results for the b.c.c. lattice are very different and suggest that no stable instrinsic stacking faults of the same type as in f.c.c. crystals can exist either on {110} or on {112} planes in b.c.c. crystals.