Mohammad W. Ullah

Atomistic simulation of damage production by atomic and molecular ion irradiation in GaN

We have studied defect production during single atomic and molecular ion irradiation having an energy of 50 eV/amu in GaN by molecular dynamics simulations. Enhanced defect recombination is found in GaN, in accordance with experimental data. Instantaneous damage shows non-linearity with different molecular projectile and increasing molecular mass. Number of instantaneous defects produced by the PF4 molecule close to target surface is four times higher than that for PF2 molecule and three times higher than that calculated as a sum of the damage produced by one P and four F ion irradiation (P+4×F). We explain this non-linearity by energy spike due to molecular effects. On the contrary, final damage created by PF4 and PF2 shows a linear pattern when the sample cools down. Total numbers of defects produced by Ag and PF4 having similar atomic masses are comparable. However, defect-depth distributions produced by these species are quite different, also indicating molecular effect.

Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys

Single-phase concentrated solid-solution alloys (SP-CSAs) have recently gained unprecedented attention due to their promising properties. To understand effects of alloying elements on irradiation-induced defect production, recombination and evolution, an integrated study of ion irradiation, ion beam analysis and atomistic simulations are carried out on a unique set of model crystals with increasing chemical complexity, from pure Ni to Ni80Fe20, Ni50Fe50, and Ni80Cr20 binaries, and to a more complex Ni40Fe40Cr20 alloy. Both experimental and simulation results suggest that the binary and ternary alloys exhibit higher radiation resistance than elemental Ni. The modeling work predicts that Ni40Fe40Cr20 has the best radiation tolerance, with the number of surviving Frenkel pairs being factors of 2.0 and 1.4 lower than pure Ni and the 80:20 binary alloys, respectively. While the reduced defect mobility in SP-CSAs is identified as a general mechanism leading to slower growth of large defect clusters, the effect of specific alloying elements on suppression of damage accumulation is clearly demonstrated. This work suggests that concentrated solid-solution provides an effective way to enhance radiation tolerance by creating elemental alternation at the atomic level. The demonstrated chemical effects on defect dynamics may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems.

Effects of defect clustering on optical properties of GaN by single and molecular ion irradiation

The effects of irradiation by F, P, and PF4 on optical properties of GaN were studied experimentally and by atomistic simulations. Additionally, the effect of Ag was studied by simulation. The irradiation energy was 0.6 keV/amu for all projectiles. The measured photoluminescence (PL) decay time was found to be decreasing faster when irradiation was done by molecular ion compared to light ion irradiation. The PL decay time change is connected with the types of defect produced by different projectiles. Simulation results show that the light ions mainly produce isolated point defects while molecular and heavy ions produce clusters of point defects. The total amount of defects produced by the PF4 projectile was found to be very close to the sum of all defects produced in five individual cascades started by one P and four F single ions. This and the similar depth profiles of damage produced by molecular and light ion irradiations suggest that the defect clusters are one of the important reasons for fast PL dec...