Fig. 1. Schematic of a high throughput screening.

Fig. 2. Schematic of a machine learning approach.

Fig. 3. (a) Crystal structure of A3BX and (b) workflow of automated calculations and criteria for data screening [45].

Fig. 4. (a) Bulk modulus, (b) shear modulus and (c) Young's modulus versus Pugh's ratio for binary and ternary carbides/nitrides [45].

Fig. 5. Calculated and experimental thermal conductivities (in W/(m K)) of some promising TBCs materials [38,[51], [52], [53], [54], [55], [56], [57], [58]].

Fig. 6. (a) The crystal structure of ABO3 perovskite; (b) workflow of automated calculations and (c) Pugh's ratio versus the minimum thermal conductivity of 190 ABO3 perovskites [27].

Fig. 7. Property map of 53 ABO4 scheelites surviving from the lattice stability criterion [26].

Fig. 8. (a) The theoretical thermal conductivities of BaWO4 and (b) its tensile and shear stress-strain relation. The inset shows the partial contribution of acoustic phonon branches [26,66].

Fig. 9. (a) Contour maps of the theoretical minimum thermal conductivity for A2B2O7; (b) the contribution scores of all candidate feature descriptors and (c) comparison between LASSO predicted and DFT calculated minimum thermal conductivities for A2B2O7 [17].

Fig. 10. Schematic flowchart showing the general procedure of battery materials search and screening using a DFT-based high-throughput computational approach [7].

Fig. 11. Theoretical results of co-substituted LiFePO4 [76].

Fig. 12. (a) Chemical potential limitation of Sr, Ti and O; (b) chemical potential diagram of Sr-Ti-O, where SrTiO3 is stable in the quadrangle ABCD area [78].

Fig. 13. (a) Configuration of the Σ3 (112) [$\bar{1}10$] tilt GB (O: red, Ti: grey and Sr: green; the numbers indicate the layer number for VO); (b) the segregation, bonding (Eb) and relaxation (Er) energies; (c) segregation energies and migration barriers for oxygen vacancies [79].

Fig. 14. (a) Oxygen chemical potential dependent formation energies of VO in Th1-xUxO2. The oxygen partial pressures from 10-20 to 1?atm at 1000?K and 300?K are indicated by areas A and B, respectively; (b) variation of oxygen formation energies (Ef) and migration energy barriers (Em) with composition in Th1-xUxO2 [90].

Fig. 15. (a) XRD patterns at different temperatures and (b) DTA (differential thermal analysis) curve of Zn0.1Ca0.1Sr0.4Ba0.4ZrO3 [110].

Fig. 16. (a) Variation in effective charges of primary knock-on atoms with time, (b) comparison of Eds obtained by AIMD and MD, and (c) threshold displacement energies (Ed) versus partial-charge transfer at the energy peaks (NPCT) [114].

Fig. 17. Snapshots of atomic configuration for the solid-salt interaction process on C-terminated SiC(001) surface at 2000?K. (a) and (b) the starting and intermediate configurations for the reaction of salt-surface, (c) and (d) the final configurations for the reaction of salt-surface with additional four and eight F atoms, respectively. The yellow and grey circles are the Si and C atoms in SiC slab, respectively. The green circles denote the Li atom, the dark blue circles are the F atoms, and the light blue circles represent the Be atoms. The black circles are the disordered carbon atoms and the red ones are the disordered silicon atoms [127].