How accurate the first-principles calculations can be applied to nuclear reactor materials research?

Y. Kawazoe, K. Ohno, K. Shiga, H. Kamiyama, Z. Tang, M. Hasegawa, H. Matsui

Research output: Contribution to journalConference articlepeer-review

2 Citations (Scopus)

Abstract

To realize nuclear reactor materials, it is very important to simulate their physical and chemical properties before actual experiments, because the materials are irradiated very strongly and it is very time consuming to test all the possible cases. We have performed molecular dynamics (MD) simulation to predict the movements of interstitial atoms and vacancies to investigate basic behaviors of nuclear reactor materials with dislocations under strong irradiation. To overcome the difficulty to determine the necessary potential parameters under extreme conditions, the first-principles molecular dynamics is applied to trace the movement of defects in Fe crystal.

Original languageEnglish
Pages (from-to)77-86
Number of pages10
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume153
Issue number1-4
DOIs
Publication statusPublished - 1999 Jun
EventProceedings of the 1998 4th International Conference on Computer Simulation of Radiation Effects in Solids (COSIRES) - Okayama, Jpn
Duration: 1998 Sep 151998 Sep 19

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Instrumentation

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