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金屬鎂中去孿晶過程與自間隙原子交互作用的分子動力學模擬

Atomistic simulation of detwinning process and its interaction with self-interstitial atoms in magnesium

  • 摘要: 采用分子動力學方法研究了鎂中\left\ 10\bar 12 \right\拉伸孿晶在剪切載荷下的去孿晶過程,并探討了去孿晶過程中孿晶界面與自間隙原子的交互作用。研究結果表明:去孿晶過程中共格孿晶界對自間隙原子具有吸附作用,自間隙原子被共格孿晶界吸附并隨之遷移,且隨著共格孿晶界的消失而被釋放。通過吸收和釋放這兩種交互作用,去孿晶過程將導致自間隙原子分布更為密集。研究進一步給出了共格孿晶界對自間隙原子的吸附機理,即共格孿晶界存在一個自間隙原子的自發吸收區,0 K下寬度約為0.752 nm,273 K下約為3.59 nm。去孿晶過程與自間隙原子的交互作用也將導致自間隙原子構型的變化。由于自間隙原子的密集分布可在更長時間尺度上誘發位錯環等晶體缺陷,這一研究有助于深入理解鎂及鎂合金的疲勞力學性能。

     

    Abstract: Magnesium and its alloys have attracted extensive attention due to their favorable mechanical properties, such as low density and high specific strength. The detwinning process of 10\bar 12 tensile twins subjected to periodic loading is one of the microscopic mechanisms of fatigue damage in magnesium and its alloys. Moreover, self-interstitial atoms (SIAs) widely exist as a typical kind of point defects in metals. The migration, aggregation, and interaction with other defects, of SIAs affect the metal mechanical properties. In this work, molecular dynamics simulation was employed to study the detwinning process of 10\bar 12 twins under shear loads in magnesium, focusing on the interaction between the twin boundary and SIAs in the detwinning process. A simulation system containing two coherent twin boundaries (CTBs) with periodic boundary conditions applied along the two in-plane directions was adopted. The classic embedded atom method (EAM) interatomic potential developed by Liu et. al was used for simulation accuracy and comparison with other studies. The simulation results show that the SIAs are absorbed by the CTBs and migrate along with them. The absorbed SIAs can be released with the disappearance of the CTBs during the detwinning process. By the SIA adsorption and release, detwinning process will result in a more concentrated SIA distribution. The simulation results reveal that SIAs will be adsorbed by CTB if the distance between the CTB and SIA is less than 0.752 nm at 0 K and 3.59 nm at 273 K. The energy barrier of the adsorption process is also obtained using the nudged elastic band (NEB) method. The SIA spatial distribution changes after the SIA interactions with CTB in detwinning process. Given that the crystal defects such as dislocation loops can be induced by the dense distribution of SIAs at a long timescale, this study clarifies the fatigue mechanical properties of magnesium and magnesium alloys subjected to periodic loading.

     

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