Quantum Behaviour of Mg and Mg-Al-Zn Microstructure

Magnesium is an essential element because of its many beneficial properties and advantages over other metals, including lack risk to people’s health reasonable cost. However, Mg has several disadvantages, one which high corrosion rate. This work analysed magnesium alloy characteristics quantum behaviour, band structure, molecular orbital, behaviour in the presence water. was characterised by density functional theory software using CASTEP Dmol3. Results showed no structure displays a conductive Fermi level 8.85 eV. Curvature studies revealed that strong curvature electron mobility. The state (DOS) Mg-Al-Zn changes with Al Zn atoms, increases ?7.5 eV compared pure Mg. HOMO–LUMO analysis elucidated Mg-Al-Zn* large gap (0.419 eV), leading stability low chemical reactivity. study then examines effect on alloys DFT at different positions. Corrosion indicated highest activation energy, implying less likely than alloys.