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RISS 인기검색어
- 검색키워드
- 저자 : Mosab Jaser Banisalman (검색결과 2 건)
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Evaluation of the threshold displacement energy in tungsten by molecular dynamics calculations
Banisalman, Mosab Jaser,Park, Sehyeok,Oda, Takuji ELSEVIER 2017 JOURNAL OF NUCLEAR MATERIALS Vol.495 No.-
<P><B>Abstract</B></P> <P>The threshold displacement energy (TDE) is an important quantity used to determine the number of defects formed by irradiation of high-energy particles. For the TDE of tungsten, different values have been reported and then used in previous studies, which has caused inconsistencies in calculated damage amounts. In the present study, we evaluate the TDE using molecular dynamics calculations, where the TDE is defined as the average value of the minimum displacement energies for creating a stable defect over all recoil directions. To determine the TDE accurately, the effects of calculation settings, such as the simulation cell size, the number of sampled recoil directions, the increment step of the recoil energy in searching the threshold value, and the thermal vibration of atoms, were analyzed. A TDE of 85 eV was obtained for tungsten with an estimated error of 4.5%. This TDE value is close to the one recommended by the American Society for Testing and Materials (ASTM), 90 eV. Consequently, we conclude that 90 eV is a reasonable choice for the TDE of tungsten.</P> <P><B>Highlights</B></P> <P> <UL> <LI> The threshold displacement energy of tungsten was determined by molecular dynamics calculations to be 85 eV, which reasonably agree with the ASTM recommendation, 90 eV. </LI> <LI> A possible error was estimated to be 4.5% by systematic investigations on the effects of calculation settings such as the system size and the number of sampled recoil directions. </LI> <LI> We explained the reasons why large discrepancies in the threshold displacement energy were observed in previous studies. </LI> </UL> </P>
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Mohammad Bany Salman,Minkyu Park,Mosab Jaser Banisalman 대한금속·재료학회 2023 METALS AND MATERIALS International Vol.29 No.12
In this study, we employed molecular dynamics simulations to explore the influence of strain on primary defect formationand interstitial dislocation loop (IDL) development in pure tantalum (Ta) and Ta-20 W alloy systems under collision cascadeevents. The investigation considered primary knock-on atom (PKA) energies ranging from 5 to 30 keV at 30 K andsubjected volumetric structures to six distinct strain values, encompassing both compressive and tensile strains. Our resultsrevealed that the number of surviving Frenkel pairs (FPs) and self-interstitial atom (SIA) clusters increased with tensilestrain and decreased with compressive strain, with the Ta-20 W alloy exhibiting the lowest observed numbers compared topure Ta. Notably, SIA clusters in pure Ta were approximately double those in alloyed structures for clusters containing twoto four atoms. We also observed that pure Ta systems displayed larger and longer IDL segments than alloyed Ta systems,which featured smaller and shorter IDLs. The applied strain was found to lower the barrier for IDL formation, potentiallyleading to material degradation. In conclusion, this study highlights the importance of considering the effects of strainand alloying in radiation-damaged environments, particularly in low-temperature, high-radiation-energy environments.
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