Modified embedded-atom method interatomic potential for the Fe−Cu alloy system and cascade simulations on pure Fe and Fe−Cu alloys

作     者：Byeong-Joo Lee Brian D. Wirth Jae-Hyeok Shim Junhyun Kwon Sang Chul Kwon Jun-Hwa Hong 

作者机构：Department of Materials Science and Engineering Pohang University of Science and Technology Pohang 790-784 Republic of Korea Nuclear Engineering Department University of California Berkeley Berkeley California 94720-1730 USA Nano-Materials Research Center Korea Institute of Science and Technology Seoul 136-791 Republic of Korea Nuclear Materials Technology R&D Team Korea Atomic Energy Research Institute Taejon 305-353 Republic of Korea 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2005年第71卷第18期

页      面：184205-184205页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：A modified embedded-atom method (MEAM) interatomic potential for the Fe−Cu binary system has been developed using previously developed MEAM potentials of Fe and Cu. The Fe−Cu potential was determined by fitting to data on the mixing enthalpy and the composition dependencies of the lattice parameters in terminal solid solutions. The potential gives a value of 0.65eV for the dilute heat of solution and reproduces the increase of lattice parameter of Fe with addition of Cu in good agreement with experiments. The potential was used to investigate the primary irradiation defect formation in pure Fe and Fe−0.5at.%Cu alloy by a molecular dynamics cascade simulation study with a PKA energy of 2keV at 573K. A tendency for self-interstitial atom-Cu binding, the formation of mixed (Fe−Cu) dumbbells and even Cu−Cu dumbbells was observed. Given a positive binding energy between Cu atoms and self-interstitials, Cu transport by an interstitial diffusion mechanism could be proposed to contribute to the formation of Cu-rich precipitates and irradiation-induced embrittlement in nuclear structural steels.