嵌入原子势计算镍单晶的理论断裂强度

嵌入原子势计算镍单晶的理论断裂强度 EAM POTENTIAL CALCULATIONS OF THE THEORETICAL TENSILE STRENGTH OF COPPER 蔡军 Cai Jun 1 first-author 于环赤 Yu Huanchi 1 武汉大学物理学系,武汉,430072 武汉大学物理学系,武汉,430072 Department of Physics, Wuhan University Department of Physics, Wuhan University 用嵌入原子势（embedded atom method）计算镍单晶的力学性质．镍单晶沿[100]方向受单轴外力作用,当外力为压应力时,其结构发生转变,产生一个不稳定的BCC结构相;为张应力时,镍单晶产生均匀形变,其形变达9.03%时材料断裂,相应的理论断裂强度为0.442×10 11 dyn/cm 2 ,计算结果与实验结果基本一致。由计算结果进一步说明嵌入原子势能很好地计算非平衡态的物理性质。 The mechanical propoties of metal Ni is calculated by the embedded-atom potential. The crystal is subjected to an uniaxial tension or compression along [100] direction. Under compression the crystal structure is transformed from FCC into BCC, the BCC structure is unstable. Under tension the crystal is destroyed, when the thoeretical strain arrives at 9. 03% and the corresponding theoretical strength is 0. 442×1011dyn·cm-2. These results are in agreement with experimental data. 理论断裂强度 嵌入原子势 镍 theoretical strength embedded-atom method Ni O346.1 国家自然科学基金资助的课题 1996-03-01 2021-04-01 3