# Published Data

### These pages provide an access point to data contained in CCFE published journal papers. By selecting a paper, and then a specific figure or table, you can request the related underlying data if it is available for release.

### Publication Figures

Publication Date:

2019-06-25

First Author:

M.Yu. Lavrentiev

Title:

Quantum and Classical Monte Carlo Study of Lithium Oxide

Paper Identifier:

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Figure Reference | Title | Description | Number of Figure Data Items | Identifier | Download Figure Details | ||
---|---|---|---|---|---|---|---|

Figure 1 | Figure 1 | Figure 1. Cubic unit cell of Li2O. Red spheres represent oxygen atoms, violet spheres represent lithium atoms. | 0 | CF/19/113 | Download | ||

Figure 2 | Figure 2. Enthalpy H (kJ mol-1) (a) and lattice parameter a (Å) (b) of Li2O as a function of temperature for values of the quantum Monte Carlo parameter l = 1, 2, 4, 8. ? | 0 | CF/19/114 | Download | |||

Figure 3 | Figure 3 | Figure 3. Enthalpy H (kJ mol-1) (a) and unit cell size a (Å) (b) of Li2O in the limit of large quantum Monte Carlo parameter l vs temperature. Blue lines are polynomial fits (see formula (5) for H(T), (6) for a(T)). Free energy minimization results using the quasiharmonic lattice dynamics (QLD) and results obtained from classical Monte Carlo (l = 1) simulations are shown for comparison.? | 0 | CF/19/115 | Download | ||

Figure 4 | Figure 4. Part of the path of a vacancy generated in a Monte Carlo run at temperature T = 900 K with a single Frenkel defect in the simulation box. Vacancy is represented by grey spheres. Initial and final positions of the vacancy are denoted I and F, respectively. Each vector shows single vacancy hop, accompanied by reverse hop of the Li atom. | 0 | CF/19/116 | Download | |||

Figure 5 | Figure 5. Temperature dependence of the logarithm of the number N of Li cation jumps during the simulation. The straight line is a linear fit: ln?(N)=6.61968-3308.1765/T. | 0 | CF/19/117 | Download | |||

Figure 6 | Figure 6. Radial distribution functions g(Li-Li) (blue) and g(O-O) (red), calculated at T = 1000 K. | 0 | CF/19/118 | Download | |||

Figure 7 | Figure 7. Unit cell size a (Å) vs temperature for simulations starting from solid (black) and mixed solid-liquid (red) systems. | 0 | CF/19/119 | Download | |||

Figure 8 | Figure 8. Enthalpy H (kJ/mol) vs temperature for simulation starting from mixed (half-solid, half-liquid) system. | 0 | CF/19/120 | Download | |||

Figure 9 | Figure 9. Maximum value of the radial distribution functions g(Li-Li) and g(O-O) vs the temperature of the simulation starting from the mixed (half-solid, half-liquid) system as described in the text. | 0 | CF/19/121 | Download | |||

Figure 10 | Figure 10. Specific heat of Li2O calculated starting from mixed (half-solid, half-liquid) system (red) compared with extrapolation from low temperature data (Barin and Knacke [47], as reported in [44]). | 0 | CF/19/122 | Download | |||

Figure 11 | Figure 11. Thermal expansion coefficient of Li2O (red line and points) ?=1/a da/dT numerically calculated from the Monte Carlo results for the lattice parameter a(T). Straight blue line is a linear fit of ?(T) between 400 K and 900 K. | 0 | CF/19/123 | Download | |||

Figure 12 | Figure 12. Mean square displacement of Li and O atoms during the accumulation stage of Monte Carlo run. | 0 | CF/19/124 | Download | |||

Table 2 | Table 2. Comparison of values of Frenkel and Schottky formation enthalpies obtained in this work with available experimental and calculated values for enthalpies or energies (*) (eV). ? | 0 | CF/19/126 | Download | |||

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