Molecular dynamics simulation on the effect of dislocation structures on the retention and distribution of helium ions implanted into silicon

Ji, Li; Liu, Lei; Xu, Zongwei; Song, Ying; Wu, Jintong; Li, Rongrong

doi:10.1016/j.npe.2020.03.003

Cited by 5 publications

(3 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In addition, defects may also be a suitable way to govern the electronic and mechanical performances of 2D-SiGe. In MD simulation, the density of vacancy defects, interstitials defects, and their motion through the lattice can be easily identified by Wigner-Seitz (WS) defect analysis techniques. , In the WS method, to determine the defect density, two types of configurations are used. One is reference configuration (defect-free structure), and another is displaced configuration (vacancy-induced system).…”

Section: Resultsmentioning

confidence: 99%

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

et al. 2021

View full text Add to dashboard Cite

Recently, monolayer silicon germanide (SiGe), a newly explored buckled honeycomb configuration of silicon and germanium, is predicted to be a promising nanomaterial for next-generation nanoelectromechanical systems (NEMS) due to its intriguing electronic, optical, and piezoelectric properties. In the NEMS applications, the structure is subjected to uniaxial tensile mechanical loading, and the investigation of the mechanical behaviors is of fundamental importance to ensure structural stability. Here, we systematically explored the uniaxial tensile mechanical properties of 2D-SiGe through molecular dynamics simulations. The effects of temperature ranges from 300 to 1000 K and vacancy defects, for instance, point and bi vacancy, for both armchair and zigzag orientations of 2D-SiGe were investigated. In addition, the influence of system areas and strain rates on the stress–strain performance of 2D-SiGe has also been studied. With the increase in temperature and vacancy concentration, the mechanical properties of 2D-SiGe show decreasing behavior for both orientations and the armchair chirality shows superior mechanical strength to the zigzag direction due to its bonding characteristics. A phase transformation-induced second linearly elastic region was observed at large deformation strain, leading to an anomalous stress–strain behavior in the zigzag direction. At 300 K temperature, we obtained a fracture stress of ∼94.83 GPa and an elastic modulus of ∼388.7 GPa along the armchair direction, which are about ∼3.17 and ∼2.83% higher than the zigzag-oriented fracture strength and elastic modulus. Moreover, because of the strong regularity interruption effect, the point vacancy shows the largest decrease in fracture strength, elastic modulus, and fracture strain compared to the bi vacancy defects for both armchair and zigzag orientations. Area and strain rate investigations reveal that 2D-SiGe is less susceptible to the system area and strain rate. These findings provide a deep insight into controlling the tensile mechanical behavior of 2D-SiGe for its applications in next-generation NEMS and nanodevices.

show abstract

Section: Resultsmentioning

confidence: 99%

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Compared with the displacement peak formed under 0.5 MeV irradiation, the time of the displacement peak The thickness of the constant-temperature walls was set to 2a, and the Langevin thermostat was used to maintain a constant temperature of 300 K for the atoms inside the walls so that excess kinetic energy introduced by PKA could be dissipated by the walls [47]. A fixed layer with a thickness of about 3a was selected as the bottom layer of the system to prevent the entire simulation system from drifting during the collision cascade process [18,21]. The remaining atoms were in the active region, and all atoms in the active region were restricted to adiabatic motion using the NVE ensemble [44,45].…”

Section: Simulation Of Radiation Damage In Gan By Single α-Particle I...mentioning

confidence: 99%

“…The results showed that as the temperature increased from 300 K to 350 K, the atomic loss in GaN increased, and the atomic mechanical stability decreased. Li [ 21 ] used molecular dynamics simulations to study the injection of α-particles into single-crystal silicon, and the results showed that a dislocation structure was produced during the injection process. Fan et al [ 22 ] used Monte Carlo calculations to simulate the irradiation of aluminum materials by protons and α-particles.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

2023

View full text Add to dashboard Cite

In special applications in nuclear reactors and deep space environments, gallium nitride detectors are subject to irradiation by α-particles. Therefore, this work aims to explore the mechanism of the property change of GaN material, which is closely related to the application of semiconductor materials in detectors. This study applied molecular dynamics methods to the displacement damage of GaN under α-particle irradiation. A single α-particle-induced cascade collision at two incident energies (0.1 and 0.5 MeV) and multiple α-particle injections (by five and ten incident α-particles with injection doses of 2 × 1012 and 4 × 1012 ions/cm2, respectively) at room temperature (300 K) were simulated by LAMMPS code. The results show that the recombination efficiency of the material is about 32% under 0.1 MeV, and most of the defect clusters are located within 125 Å, while the recombination efficiency of 0.5 MeV is about 26%, and most of the defect clusters are outside 125 Å. However, under multiple α-particle injections, the material structure changes, the amorphous regions become larger and more numerous, the proportion of amorphous area is about 27.3% to 31.9%, while the material’s self-repair ability is mostly exhausted.

show abstract

Xenon ion implantation induced defects and amorphization in 4H–SiC: Insights from MD simulation and Raman spectroscopy characterization

Fan

Yang

et al. 2023

Ceramics International

View full text Add to dashboard Cite

Molecular dynamics simulation on the effect of dislocation structures on the retention and distribution of helium ions implanted into silicon

Cited by 5 publications

References 29 publications

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

Temperature- and Defect-Induced Uniaxial Tensile Mechanical Behaviors and the Fracture Mechanism of Two-Dimensional Silicon Germanide

Molecular Dynamics Study on the Mechanism of Gallium Nitride Radiation Damage by Alpha Particles

Xenon ion implantation induced defects and amorphization in 4H–SiC: Insights from MD simulation and Raman spectroscopy characterization

Contact Info

Product

Resources

About