Investigation of structural stability and site preference of Dy(Fe,T)12 and Dy(Fe,T)12Nx (T=Ti, V, Cr, Nb, Mo)

Atomistic simulation for structural and vibrational properties of R2Co7−xMxB3(R = Y, Gd; M = Ti, V, Cr)

“…The series of crystal structures can all be regarded as derivatives of the CaCu 5 structure [27][28][29]. In theoretical research, Chen et al have performed studies on the structural properties for the compounds of 1 : 5-type and their derivative compounds [30][31][32][33][34] from the viewpoint of energy. The method combining interatomic potentials with different crystal structures is a short but effective way of investigating the structural stability and the site preference.…”

Atomistic Simulation of Structural Stability and Lattice Vibrations of A₄Rh₁₃Si₉ and A₄Ir₁₃Si₉ (A = Th, U)

“…Of the rhodium-based silicides, only U 4 Rh 13 Si 9 could be synthesized, while the germanides of the same series exist for U, Y and all the rare earths from Ce to Lu. In our preceding works, we have successfully simulated the structural properties of a series of rare-earth compounds and actinide compounds [2][3][4][5][6][7][8][9]. Currently, we extended our study to the rhodium-based silicides and iridium-based silicides A 4 Rh 13 Si 9 and A 4 Ir 13 Si 9 (A = Th, U).…”

“…And it has been applied successfully to study the phase stability, the site preference of ternary additions, the lattice dynamics, and so on. The method used to obtain the pair potentials has been described specifically in previous work [2][3][4][5][6][7][8][9]. The inverted pair potentials from the cohesive energy are approximately expressed as Morse function…”