Thermal expansion of the perovskite-type NdGaO3

High-pressure structural evolution of a perovskite solid solution (La1−x,Ndx)GaO3

“…On the other hand, the value of K 0 ¼ 186.5 GPa obtained directly from MD simulations of the structure at high pressure [27] is in closer agreement with the current work.…”

“…This twinning may account for the slightly anomalous data from this sample. Refinements of structures at ambient pressure are consistent with those previously reported for the La 1Àx Nd x GaO 3 join [24][25][26][27].…”

“…2), which is to be expected for the corresponding $2% decrease in unit-cell volume ( Table 1 in [24]). The bulk modulus that we obtain for NdGaO 3 is about 5% lower than that measured experimentally [40 quoted in 27], and that obtained from the elastic constant tensor calculated through MD simulations (14) 0.00036 (11) 0.00009 (15) …”

Thermal transport properties of MgO and Nd2Zr2O7 pyrochlore by molecular dynamics simulation

“…The agreement for NDZ is less good with the simulated value of the thermal expansion (7.3 Â 10 À6 K À1 ) being only 77% of the experimental value of 9.5 Â 10 À6 K À1 [6]. Such levels of agreement are typical of empirical potentials for oxide materials [8,16,17]. These differences between the simulated and experimental values provide valuable information on the nature of the interatomic interactions.…”

Low-temperature crystal structure, specific heat, and dielectric properties of lithium tetraborate Li2B4O7

“…49 Obtained dependence ͑inset in Fig. 3͒ perovskite-type [50][51][52][53] and sheelite-type 54,55 materials one can define possible reasons for deviations from Debye law: complicated structure and atomic coordination, gaps in phonon spectrum ͑regions of contribution to the total phonon density of states, 56 which are well separated in energy͒, numerous stretching modes, etc.…”