Stress Concentration in the Bulk Cr₂O₃: Effects of Temperature and Point Defects

Table 1

Comparison of calculated (Å) and (GPa) values with the experiment for bulk Cr₂O₃ (the values from the insertion crack tests are in the bracket).

	Nondefective				Cr-defective	Experiment [9–11]
Method				UBER
Temperature	0 K		300 K		0 K
Supercell	1 × 1 × 1	1 × 1 × 2	1 × 1 × 1
	3.3 (1.8)	3.35	1.4	165.70	2.5
	57.0 (39.9)	54.40	21.5	0.53	22.70	0.18–0.40