Psakhie S G, Zolnikov K P, Kryzhevich D S, Korchuganov A V
Institute of Strength Physics and Materials Science SB RAS, 634055, Tomsk, Russia.
Sci Rep. 2019 Mar 7;9(1):3867. doi: 10.1038/s41598-019-40409-9.
Here we report on a molecular dynamics simulation of the atomic volume distribution in fcc copper with moving partial dislocations 1/6 〈112〉 {111}. The simulation shows that the leading and trailing partial dislocations surrounding a stacking fault move via local fcc→hcp and hcp→fcc transformations and that a fcc-hcp transition zone exists in which the atomic volume is larger than that in the perfect close-packed structure. The excess volume is five to seven percent, which compares with volume jumps on melting. The simulation results agree with experimental data showing that the nucleation of dislocations is preceded by the formation of regions with an excess atomic volume.
在此，我们报告了对具有移动部分位错1/6〈112〉{111}的面心立方铜中原子体积分布的分子动力学模拟。模拟表明，围绕堆垛层错的领先和尾随部分位错通过局部面心立方→六方密堆积和六方密堆积→面心立方转变移动，并且存在一个面心立方 - 六方密堆积过渡区，其中原子体积大于完美密堆积结构中的原子体积。过量体积为5%至7%，这与熔化时的体积跃变相当。模拟结果与实验数据一致，表明位错的形核之前会形成具有过量原子体积的区域。
