Evaluation of thermal conductivity of zirconia-based inert matrix fuel by molecular dynamics simulation

First-principles study of the structural and elastic properties of zirconia

“…The theoretical knowledge of zirconia is consequently still incomplete as it is often "͓ ...͔ not clear with which of the different experimental data the theory must agree ͓ ...͔. 19 " Semi-or fully-empirical models have been used with success for several purposes; 8,[19][20][21][22] first-principles methods have been used as well for studying the structural, electronic, or vibrational properties. 4,[23][24][25][26][27][28][29][30][31] However, no detailed investigations have been performed on the elastic constants of ZrO 2 through a state-of-the-art first-principles approach.…”

Equilibrium and nonequilibrium molecular dynamics simulations of heat conduction in uranium oxide and mixed uranium–plutonium oxide

“…In the previous studies [3][4][5][6][7][8][9][10], the effectiveness of EMD has been verified for the evaluation of physicochemical properties, e.g. thermal expansion, compressibility, specific heat, thermal conductivity.…”

“…Using the equilibrium molecular dynamics simulation (EMD), we have ever studied the thermal behaviors of uranium oxide, plutonium oxide, mixed uranium-plutonium oxide and stabilized zirconia systems [3][4][5]. In the previous studies [3][4][5][6][7][8][9][10], the effectiveness of EMD has been verified for the evaluation of physicochemical properties, e.g.…”

Synthesis of zirconia sphere particles based on gelation of sodium alginate

“…For instance, the thermal conductivity of cubic stabilized zirconia is approx. 2-3 W m À1 K À1 [3]. Hence, to improve the thermal performance, zirconia doped with actinides is anticipated to be used as a composite fuel, i.e., cermet (ceramic-metal) or cercer (ceramic-ceramic).…”