This portion of the alloy structure and cohesive energy database collects the data used in our publications. In many cases the calculations here differ slightly from those in the main database in the choices of pseudopotential, calculation precision and energy cutoff.

Alloy System Title and Journal Links
Al-Mn-Pd Formation enthalpies of Al-Mn-Pd and the structure of the i-AlMnPd quasicrystal (2023) Abstract PDF Data
Al-Fe Structure and stability of Al2Fe and Al5Fe2: First-principles total energy and phonon calculations, Phys. Rev. B 85 (2012) 014113 Abstract PDF Data
Boron Symmetry-broken crystal structure of elemental boron at low temperature Phys. Rev. B 77 (2008) 064113 Abstract PDF Data
Al-Ce-Co Phase equilibria and thermodynamic assessment of the Al-rich Al-Ce-Co glass-forming system assisted by first-principles energy calculations Met. Mat. Trans. 38 (2007) 2540-51 Abstract PDF Data
Al-Co Cohesive energies in the Al-Co binary alloy system Phys. Rev. B 75 (2007) 014207 Abstract PDF Data
Ca-Cd Canonical cell model of Cadmium-based icosahedral alloys, Phil. Mag. 86 (2006) 519-27 Abstract PDF Data
Al-Co-Ni Tile-decoration model of the W-AlCoNi approximant, Phil. Mag. 86 (2006) 557-65 Abstract PDF Data
Al-Co-Ni X-ray diffraction study and theoretical calculations on the X-phase Al9(Co,Ni)4, Phil. Mag. 86 (2006) 451-6 Abstract PDF Data
Al-(Ce,Nd) Re-assessment of Al-Ce and Al-Nd binary systems supported by critical experiments and first-principles energy calculations, Met. Mat. Trans. A 36 (2005) 3269-79 Abstract PDF Data
C15-M2R First-Principles Calculation of Lattice Stability of C15-M2R and Their Hypothetical C15 Variants (M=Al,Co,Ni; R=Ca,Ce,Nd,Y) CALPHAD 30 (2006) 341-8 Abstract PDF Data
(B,C)-Fe-TM Stability of Fe-based alloys of structure type C6Cr23, J. Mater. Resch. 20 (2005) 237-42 Abstract PDF Data
B-Mg-Ru First-principles prediction of a decagonal quasicrystal containing Boron, Phys. Rev. Lett. 93 (2004) 095507 Abstract PDF Data
B-Fe-Y-Zr Cohesive energies of Fe-based glass-forming alloys, Phys. Rev. B 70 (2004) 144107 Abstract PDF Data