CAJ | 학술논문

利用密度泛函理论计算砷化镓(GaAs)的能带结构、态密度、密立根布居和差分电荷密度等参数，对其热分解过程进行分子动力学模拟。计算模拟结果表明：在动力学模拟条件下，部分Ga-As键发生断裂，生成Ga和As2，Ga-As键随模拟时间的延长分步断裂。同时，以GaAs废料为原料，对其进行真空热分解实验研究，主要考察蒸馏温度和恒温时间对Ga和As分离效果的影响。实验结果表明：当系统压力为3~8 Pa、温度为1273 K和恒温时间为3 h时，残留物镓的品质较好，纯度高于99.99%，砷主要以单质形态存在，危害小。计算模拟结果与理论分析和实验结果吻合较好。
이용밀도범함이론계산신화가(GaAs)적능대결구、태밀도、밀립근포거화차분전하밀도등삼수，대기열분해과정진행분자동역학모의。계산모의결과표명：재동역학모의조건하，부분Ga-As건발생단렬，생성Ga화As2，Ga-As건수모의시간적연장분보단렬。동시，이GaAs폐료위원료，대기진행진공열분해실험연구，주요고찰증류온도화항온시간대Ga화As분리효과적영향。실험결과표명：당계통압력위3~8 Pa、온도위1273 K화항온시간위3 h시，잔류물가적품질교호，순도고우99.99%，신주요이단질형태존재，위해소。계산모의결과여이론분석화실험결과문합교호。
The theoretical calculation of energy band structure, density of states, Mulliken overlap population and electron density difference of GaAs was carried out by density functional theory (DFT). The dynamics simulations of GaAs about the process of thermal decomposition were performed. The calculated results show that a part of Ga-As bonds are broken, and Ga and As 2 are produced. Ga-As bonds are broken step by step with prolonging time. Meanwhile, the thermal decomposition experiment was carried out by using GaAs scraps as raw material. The effects of distillation temperature and distillation time on the separation of Ga and As were investigated. The experiment results show that the metallic gallium obtained is good and the content of which is larger than 99.99%at 1273 K for 3 h when the system pressure is 3-8 Pa. And arsenic obtained exists in the form of simple substance which has little damage. The calculated results are in good agreement with the theoretical analysis and experiment results.