CAJ | 학술논문

用分子动力学模拟BCC铁中级联碰撞原子的演变过程.结果显示,级联碰撞的原子不仅可以临时地产生自间隙原子、空位、以及<100>,<110>和<111>哑铃型缺陷,也可以产生<110>和<111>,以及<110>和<110>哑铃型缺陷的复合缺陷.模拟显示在模拟的能量范围内,如果初级碰撞原子的能量越大,该原子引起的级联碰撞覆盖区域会越大.发现具有几千电子伏特初级碰撞能量的原子引起的级联碰撞覆盖区域大约为11～15个晶格常数大小.同时还发现在级联碰撞的初始阶段(0.0～0.75 ps)不仅会有自间隙原子与空位的生成,同时也会有少量的自间隙原子与空位缺陷复合而消失.
용분자동역학모의BCC철중급련팽당원자적연변과정.결과현시,급련팽당적원자불부가이림시지산생자간극원자、공위、이급<100>,<110>화<111>아령형결함,야가이산생<110>화<111>,이급<110>화<110>아령형결함적복합결함.모의현시재모의적능량범위내,여과초급팽당원자적능량월대,해원자인기적급련팽당복개구역회월대.발현구유궤천전자복특초급팽당능량적원자인기적급련팽당복개구역대약위11～15개정격상수대소.동시환발현재급련팽당적초시계단(0.0～0.75 ps)불부회유자간극원자여공위적생성,동시야회유소량적자간극원자여공위결함복합이소실.
Structure evolution and nature of defects in bcc iron by displacement cascade are investigated with molecular dynamics simulation.Under irradiation displacement cascade induces temporarily self-interstitials,vacancies,<100 >,< 110 >,and< 111 >dumbbell defects,and composite defects as well,such as,composite defect of< 110 >and <111 > dumbbell defects,composite defect of < 110 > and < 110 > dumbbell defects,and defect clusters.Numerical results show that a higher PKA energy might induce more SIAs.The region where atoms are displaced by displacement cascade is about 11 - 15a0 in size.A smaller PKA energy gives rise to a smaller region of displacement cascade.At initial stage of 0.0 - 0.75 ps in displacement cascade,recombination of self-interstitial atoms and vacancies is found.