Rapid Multicomponent Alloy Solidification with Allowance for the Local Nonequilibrium and Cross-Diffusion Effects.

Motivated by the fast development of various additive manufacturing technologies, we consider a mathematical model of re-solidification of multicomponent metal alloys, which takes place after ultrashort (femtosecond) pulse laser melting of a metal surface. The re-solidification occurs under highly nonequilibrium conditions when solutes diffusion in the bulk liquid cannot be described by the classical diffusion equation of parabolic type (Fick law) but is governed by diffusion equation of hyperbolic type. In addition, the model takes into account diffusive interaction between different solutes (nonzero off-diagonal terms of the diffusion matrix).

Relation between Self-Organization and Wear Mechanisms of Diamond Films.

The study deals with tribological properties of diamond films that were tested under reciprocal sliding conditions against SiN balls. Adhesive and abrasive wear are explained in terms of nonequilibrium thermodynamic model of friction and wear. Surface roughness alteration and film deformation induce instabilities in the tribological system, therefore self-organization can occur.

On the nucleus composition during isothermal alloy solidification.

Accurate determination of the nucleus composition during isothermal alloy solidification still represents a great challenge nowadays. In this paper, a kinetic scheme was added to the Hillert-Rettenmayr thermodynamic analysis of the deviation from local equilibrium at migrating phase interfaces. A so-called interface permeability was introduced to account for the unambiguous determination of the energy dissipation of the solute rearrangement at the liquid-solid interface and the driving force for interface movement, from which the nucleus composition can be then evaluated.

Kinetic Phase Diagrams of Ternary Al-Cu-Li System during Rapid Solidification: A Phase-Field Study.

Kinetic phase diagrams in technical alloys at different solidification velocities during rapid solidification are of great importance for guiding the novel alloy preparation, but are usually absent due to extreme difficulty in performing experimental measurements. In this paper, a phase-field model with finite interface dissipation was employed to construct kinetic phase diagrams in the ternary Al-Cu-Li system for the first time. The time-elimination relaxation scheme was utilized.

Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima.

The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy calculation. To evaluate a docking target function we compared positions of its minima with the experimentally known pose of the ligand in the protein active site. We evaluated five docking target functions based on either the MMFF94 force field or the PM7 quantum-chemical method with or without implicit solvent models: PCM, COSMO, and SGB.