The density functional theory (DFT) calculations were performed on benzoin (BN), benzil (BL), benzoin (4 phenylthiosemicarbazone) (BN4PTSC) and benzil (4 phenylthiosemicarbazone) (BL4PTSC) used as corrosion inhibitors for mild steel in acidic medium. The quantum chemical parameters/descriptors, namely, E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), the energy difference (ΔE) between E HOMO and E LUMO , dipole moment (μ D ), electron affinity (A), ionization potential (I), the absolute electronegativity (χ), absolute hardness (η), softness (σ), polarizability (α), the Mulliken charges, and the fraction of electrons (ΔN) transfer from inhibitors to iron, were calculated and correlated with the experimental IE%. Condensed Fukui functions have been used to determine the sites for electrophilic and nucleophilic attacks on each of the inhibitors.

In this study, new potential parameters for Mg3Bi2 are proposed which is the BornMayerHuggins type potential. Static, dynamic and transport properties are studied for this material from 300 K up to 1600 K with classical molecular dynamics simulation. Mechanical properties; like elastic constants (C11, C12, C13, C33, C44), bulk modulus and shear modulus are found. All these data are compared with the limited number of experimental and rst-principle studies. Our results give a good description of the Mg3Bi2 system: lattice constants, α → β transition temperature, melting temperature, diusion coecient, density and mechanical properties are promising.

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