Multiscale simulation of mechanical properties of TiNb alloy

The article presents a numerical simulation of the mechanical properties of a Ti-Nb β-alloy on three different scales. The ab-initio approach is used to estimate the concentrations of the Ti alloy with required elastic properties. On the basis of molecular dynamics simulation, we calculate the adhesive force between individual particles of the alloy. The calculated dependence is implemented within the movable cellular automata method to determine the mechanical properties of Ti-Nb depending on the interparticle free space

Molecular dynamics modelling of boundary migration in bicrystals under nanoburnishing

The paper reports the molecular dynamics simulation results on the behavior of a copper crystallite in local frictional contact. The crystallite has a perfect defect-free structure and contains a high-angle grain boundary of type Σ5. The influence of the initial structure on the specimen behavior under loading was analyzed. It is shown that nanoblocks are formed in the subsurface layer. The atomic mechanism of nanofragmentation was studied. A detailed analysis of atomic displacements in the blocks showed that the displacements are rotational. Calculations revealed that the miso ientation angle of formed nanoblocks along different directions does not exceed 2 degrees

Molecular dynamics study of sliding mechanisms of Ni, amorphous Ni-p and nanocrystalline Ni films

In the paper by using molecular dynamics method we investigate the sliding feature of different nano-scale specimens: single-crystal nickel evolving from amorphous pure Ni during shear deformation, Ni-P a layer and nanocrystalline nickel. Special attentions are paid to the value of resistance stresses and plastic deformation mechanisms manifested during sliding simulations. The study is performed at an ambient temperature. The analysis showed that Ni-P amorphous structure is characterized by lowest resistance stresses and smooth sliding provided by the bond-switching mechanism between pairs of atoms due to shear loading. Similar low resistance stress was also observed for an amorphous pure Ni layer, but only at an early stage of sliding before crystallization occurred. The highest shear resistance was confirmed for single-crystal nickel caused by classical deformation mechanisms like stacking fault formation and dislocation movement. Sliding simulations of a nanocrystalline specimen show both, crystal defect driven deformation in the bulk and sliding along quasi-amorphous grain boundaries. Thus, it was shown that nickel-phosphorous coating in amorphous-like state may exhibit low friction properties, and, therefore, serve as the solid lubricant material

Ab initio calculations for search optimization of multicomponent alloy configurations

The paper presents an algorithm for optimization of searching configurations of multicomponent alloys that have a predetermined value of physical and mechanical properties. Values obtained by Exact MT Orbitals (EMTO) were used for calculations. The algorithm efficiency is demonstrated on an example of estimating the bulk modulus of a three-component alloy based on Ti, Nb and Zr. It is shown that the use of the algorithm can in some cases reduce the amount of calculations by 10 times or more

FEATURES OF THE Σ5 AND Σ9 GRAIN BOUNDARIES MIGRATION IN BCC AND FCC METALS UNDER SHEAR LOADING – A MOLECULAR DYNAMICS STUDY

Molecular dynamics simulation of metallic bicrystals has been carried out to investigate the behavior of the symmetrical tilt grain boundaries under shear loading. Σ5 and Σ9 grain boundaries in Ni and α-Fe were analyzed. It is found that behavior of the defect depends not only on the structure of boundaries but also on the type of crystal lattice. In particular it is shown that under external stress the grain boundary (GB) behaves differently in the BCC and FCC metal. A comparison of the values of displacement of various types of GB due to their migration caused by shear deformation is carried out. The results can help us to understand the features of the plastic deformation development in nanoscale polycrystals under shear loading

Effect of adhesion transfer on the surface pattern regularity in nanostructuring burnishing

In the paper the influence of friction-induced adhesion of metal to the tool on the formation of surface topography under nanostructuring burnishing was studied. A comprehensive approach, including both experimental (optical microscopy and profilometry) and theoretical (computer-aided simulation) methods was used. The results showed a direct connection between values of adhesion strength of materials in contact with the workpiece surface pattern quality caused by the tool movement. Results of the experimental and theoretical study are in good agreement and allow us to identify the reason of regular profile forming during surface burnishing

VERIFICATION OF RABINOWICZ’ CRITERION BY DIRECT MOLECULAR DYNAMICS MODELING

In the paper we use direct molecular dynamics modeling to validate the criterion for formation of wear debris proposed by E. Rabinowicz in 1958. A conventional molecular dynamics using a classical Tersoff’s potential was applied to simulate the sliding behavior within a thin film corresponding to a tribofilm formed from silica nano-particles in amorphous-like state. The simulation was carried out by varying the initial temperature and the spatial size of the simulated crystallite. The results show the change in sliding behavior of silica-based tribofilm depending on the temperature and the size parameter of the system under consideration. Thus increasing the temperature provides smooth sliding while at moderate conditions wear process can occur via debris formation. Our estimations show good correlation between predicted critical size of the simulated system and calculated energetic characteristics

Theoretical investigation of the dynamics of friction stir welding process by movable cellular automaton method

The paper is devoted to development of a new approach to study of friction stir welding (FSW) process on the mesoscopic scale. This approach is based on computer-aided simulation by movable cellular automaton (MCA) method. In the framework of developed formalism of MCA method the dynamics of the friction stir welding process of duralumin plates was investigated. It was shown that ratio of rotation velocity to velocity of translation motion of rotating tool greatly influences the quality of welded joint. Optimal choice of the ratio of these parameters could significantly decrease volume content of pores and microcracks in the welded joint

Numerical study and experimental validation of deformation of <111> FCC CuAl single crystal obtained by additive manufacturing

The importance of taking into account directional solidification of grains formed during 3D printing is determined by a substantial influence of their crystallographic orientation on the mechanical properties of a loaded material. This issue is studied in the present study using molecular dynamics simulations. The compression of an FCC single crystal of aluminum bronze was performed along the axis. A Ni single crystal, which is characterized by higher stacking fault energy (SFE) than aluminum bronze, was also considered. It was found that the first dislocations started to move earlier in the material with lower SFE, in which the slip of two Shockley partials was observed. In the case of the material with higher SFE, the slip of a full dislocation occurred via successive splitting of its segments into partial dislocations. Regardless of the SFE value, the deformation was primarily occurred by means of the formation of dislocation complexes involved stair-rod dislocations and partial dislocations on adjacent slip planes. Hardening and softening segments of the calculated stress–strain curve were shown to correspond to the periods of hindering of dislocations at dislocation pileups and dislocation movement between them. The simulation results well agree with the experimental findings