First-principles calculationsVariable-composition evolutionary structure searchPd-Nb binary systemIntermetallicsElectronic structuresElastic properties
Permanent magnet, Magneto-crystalline anisotropy energy, Saturation magnetization, Magnetocaloric effect
First-principles, Fe-N compounds, Mechanical properties, Hardness
Point defects, Hydrogen-defects interaction, Hydrogen clusters growth, high charge density sites, charge transferring behavior
corrosion inhibitor, BTA, DOS, corrosion, chemisorption.