During the ion bombardment of targets containing multiple component species, highly-ordered arrays of nanostructures are sometimes observed. Models incorporating coupled partial differential equations, describing both morphological and chemical evolu
tion, seem to offer the most promise of explaining these observations. However, these models contain many unknown parameters, which must satisfy specific conditions in order to explain observed behavior. The lack of knowledge of these parameters is therefore an important barrier to the comparison of theory with experiment. Here, by adapting the recent theory of crater functions to the case of binary materials, we develop a generic framework in which many of the parameters of such models can be estimated using the results of molecular dynamics simulations. As a demonstration, we apply our framework to the recent theory of Bradley and Shipman, for the case of Ar-irradiated GaSb, in which ordered patterns were first observed. In contrast to the requirements therein that sputtered atoms form the dominant component of the collision cascade, and that preferential redistribution play an important stabilizing role, we find instead that the redistributed atoms dominate the collision cascade, and that preferential redistribution appears negligible. Hence, the actual estimated parameters for this system do not seem to satisfy the requirements imposed by current theory, motivating the consideration of other potential pattern-forming mechanisms.
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect ratio quantum
dots, with occasional long-range order and characteristic spacing as small as 7 nm, have stimulated interest in this method as a means of sub-lithographic nanofabrication. Despite intensive research there is little fundamental understanding of the mechanisms governing the selection of smooth or patterned surfaces, and precisely which physical effects cause observed transitions between different regimes has remained a matter of speculation. Here we report the first prediction of the mechanism governing the transition from corrugated surfaces to flatness, using only parameter-free molecular dynamics simulations of single-ion impact induced crater formation as input into a multi-scale analysis, and showing good agreement with experiment. Our results overturn the paradigm attributing these phenomena to the removal of target atoms via sputter erosion. Instead, the mechanism dominating both stability and instability is shown to be the impact-induced redistribution of target atoms that are not sputtered away, with erosive effects being essentially irrelevant. The predictions are relevant in the context of tungsten plasma-facing fusion reactor walls which, despite a sputter erosion rate that is essentially zero, develop, under some conditions, a mysterious nanoscale topography leading to surface degradation. Our results suggest that degradation processes originating in impact-induced target atom redistribution effects may be important, and hence that an extremely low sputter erosion rate is an insufficient design criterion for morphologically stable solid surfaces under energetic particle irradiation.
