A molecular dynamics calculation to cascade damage processes

Qadr, Hiwa Mohammad

doi:10.35219/mms.2020.4.02

Cited by 12 publications

(6 citation statements)

References 15 publications

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“…This type of calculation is very interesting because it makes the comparison of different types of radiation easier. The NRT model gives the number of stable Frenkel pairs produced by a PKA with energy [23][24][25]:…”

Section: Dpa and Dpa Cross Section Calculationmentioning

confidence: 99%

A Review on DPA for computing radiation damage simulation

Qadr

Mamand

2022

Journal of Physical Chemistry and Functional Materials

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A Monte Carlo code is developed for the radiation damage in the metals which results from nuclear collisions that create energetic recoil atoms of the host material. The development of the simulation codes for the radiation damage method by neutrons and protons can be highly useful in technology of advanced nuclear systems and nuclear fusion reactors. The aim of this review is to investigate the impact of the radiation damage in the materials by the neutron and proton energy irradiation. The damage parameter used in the evaluation is displacement per atom (DPA) in material as a function of neutron and proton energy. For this purpose, there are some software codes used which are related to radiation damage because radiation damage can be measured as a function of DPA, which is one of the critical issues for high intensity beams, particularly, for protons and neutrons.

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Section: Dpa and Dpa Cross Section Calculationmentioning

confidence: 99%

A Review on DPA for computing radiation damage simulation

Qadr

Mamand

2022

Journal of Physical Chemistry and Functional Materials

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“…Descaling, cleaning, pickling and acidizing oil wells are all businesses that use hydrochloric acid [1][2][3]. In acidic solutions, the corrosion inhibitors used are mostly heterocyclic molecules such as sulfur, phosphorous, oxygen, nitrogen, and aromatic or aliphatic organic chemicals, which are adsorbed on the surfaces of metals [4][5][6][7][8][9][10][11][12][13]. Due to the vacant d-orbital of iron atoms, the creation of a metal cation among inhibitor molecules as electron donors and metal surface atoms as electron acceptors has been hypothesized in corrosion research.…”

Section: Introductionmentioning

confidence: 99%

A Computational Study of Substituent Effect 1, 3, 4-Thiadiazole on Corrosion Inhibition

Hiwa,

Dyari

2023

AChJ

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A theoretical study of 1, 3, 4-thiadiazole with nine various derivatives in gaseous and aqueous phases was investigated by employing the density functional theory (DFT) at 6-311++(d, p) basis set and Becke’s three parameters hybrid exchange-correlation functional (B3LYP). The molecules are calculated using quantum computational chemistry calculations such as Gaussian09 software. This paper is to determine the chemical reactivity for various heterocyclic organic compounds and to understand the process of corrosion inhibition. The quantum chemical properties such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (∆E), dipole moment (μ), global hardness (η), global softness (S), electronegativity (χ), electrophilicity (ω), nucleophilicity (ɛ), chemical potential (CP) and electrons transferred from inhibitors to metal surface (ΔN) were calculated. Dynamic simulation approximations to demonstrate the corrosion inhibition performances of studied inhibitors against the corrosion of 1, 3, 4-thiadiazole in the gaseous and aqueous phases can be given as 1<9<8<3<4<5<6<7<2 and1<3<9<8<3<4<5<6<7<2

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“…Stopping power in different materials has been a subject that has received great in both applied and theoretical science [15,16]. SRIM (The Stopping and Range of Ions in Matter) is a software code which calculate the stopping and range of ions into matter using a quantum mechanical treatment of ion-atom collisions [17][18][19][20]. Furthermore, Report 49 of the ICRU [21] measured the range and stopping power for different media.…”

Section: Introductionmentioning

confidence: 99%