Immobilization of radioactive fluoride waste in aluminophosphate glass: a molecular dynamics simulation

First investigation of the effect of strontium oxide on the structure of phosphate glasses using molecular dynamics simulations

“…Where V (rij) is the Buckingham potential of i-j ions, rij is the distance between ions i-j, ε B is the permittivity of free space, qiqj is the product of effective charges, and 𝐴 %& , 𝜌 %& and 𝐶 %& are parameters given in Table 2, which were taken from literature [28]. The first term of the Eq.…”

“…Table 2: Values of the Buckingham potential parameters of the i-j pair [28]. Triplet (i-j-i) Kiji (ev) θ 565 (°)…”

Tunable luminescence in Pr3+ single-doped oxyfluoride glass ceramic and fibers

“…26 The MD simulations were performed using a set of interatomic potentials in the Buckingham form. 27–30 The cutoff distance was set to be 8 Å for the short-range interactions. The cutoff distance of long-range Coulomb interaction was 12 Å. Cubic simulation boxes were constructed to consist of about 16 400 atoms so that the structural evolution of rare earth doped oxyfluoride glasses can be achieved.…”

Inorganic Waste Forms for Efficient Immobilization of Radionuclides

“…While the previous section includes on the applications of composite borosilicate glasses for the immobilization of various types of radioactive wastes, this section discusses some key studies on the immobilization behavior and capacities of phosphate glasses. − Yang et al reported the immobilization and leaching behavior of iodine waste in AgI–Ag 2 O–P 2 O 5 glasses . The authors prepared various AgI–Ag 2 O–P 2 O 5 compositions by melt-quenching method, and the resulting materials were characterized by XRD, X-ray photoelectron spectroscopy (XPS), and SEM techniques.…”