Effect of Excess Atomic Volume on Crack Evolution in a Deformed Iron Single Crystal

This paper presents a molecular dynamics study of how the localization and transfer of excess atomic volume by structural defects affects the evolution and self-healing of nanosized cracks in bcc iron single crystals under different mechanical loading conditions at room temperature. It is shown that deformation is initially accompanied by a local growth of the atomic volume at the crack tips. The crack growth behavior depends on whether the excess atomic volume can be transferred by structural defects from the crack tips to the free surface or other interfaces. If an edge crack is oriented with respect to the loading direction so that dislocations are not emitted from its tip or only twins are emitted, then the sample undergoes a brittle-ductile fracture. The transfer of the excess atomic volume by dislocations from the crack tips prevents the opening of edge cracks and is an effective healing mechanism for nanocracks in a mechanically loaded material.

Analytic Binary Alloy Volume–Concentration Relations and the Deviation from Zen’s Law

Alloys expand or contract as concentrations change, and the resulting relationship between atomic volume and alloy content is an important property of the solid. While a well-known approximation posits that the atomic volume varies linearly with concentration (Zen’s law), the actual variation is more complicated. Here we use the apparent size of the solute (solvent) atom and the elasticity to derive explicit analytical expressions for the atomic volume of binary solid alloys. Two approximations, continuum and terminal, are proposed. Deviations from Zen’s law are studied for 22 binary alloy systems.

Formation of excess atomic volume and its role in the processes of fracture of nickel single crystal

Molecular dynamics simulation of crack propagation peculiarities in a nickel single crystal under uniaxial tension along the cubic direction was carried out. It was found that at room temperature regions with excess atomic volume are formed near the tips of the opening crack. Subsequently nanopores are formed in these areas which then merge with the crack stimulating high-speed opening. It is shown that if dislocations begin to form at the crack tip in a region with an increased atomic volume the crack propagation velocity in this direction significantly decreases.