Temperature-Dependent Generalized Planar Fault Energy and Twinnability of Mg Microalloyed with Er, Ho, Dy, Tb, and Gd: First-Principles Study

Table 2

Calculated fault energies (, mJ ), ductility parameter (), and relative barrier heights () of Mg and Mg-based alloys in the temperature range 0–600 K by using the supercell of a slab geometry with 12 atomic planes.

T (K)	System
0	Mg	33.5	95.8	114.5	1.710	0.349	1.195
	Mg-Er	17.8	94.2	108.7	1.739	0.189	1.153
	Mg-Ho	17.1	93.7	108.3	1.749	0.182	1.155
	Mg-Dy	16.3	93.2	107.8	1.758	0.175	1.156
	Mg-Tb	15.4	92.6	107.2	1.769	0.167	1.158
	Mg-Gd	14.4	91.9	106.5	1.783	0.157	1.159
200	Mg	32.3	93.4	111.7	1.752	0.346	1.196
	Mg-Er	16.5	92.3	106.5	1.775	0.179	1.154
	Mg-Ho	16.0	91.8	106.1	1.785	0.174	1.155
	Mg-Dy	15.9	91.4	105.7	1.793	0.173	1.157
	Mg-Tb	15.0	90.8	105.2	1.804	0.166	1.159
	Mg-Gd	14.0	90.1	104.5	1.818	0.155	1.160
300	Mg	31.1	91.4	109.4	1.791	0.340	1.197
	Mg-Er	15.9	90.5	104.6	1.810	0.176	1.156
	Mg-Ho	15.6	90.1	104.3	1.818	0.173	1.158
	Mg-Dy	15.5	89.6	103.9	1.829	0.172	1.159
	Mg-Tb	14.6	89.1	103.4	1.839	0.165	1.160
	Mg-Gd	13.7	88.5	102.7	1.851	0.154	1.161
400	Mg	29.7	89.1	106.7	1.837	0.333	1.198
	Mg-Er	15.2	88.4	102.4	1.853	0.171	1.158
	Mg-Ho	14.8	88.1	102.1	1.860	0.168	1.159
	Mg-Dy	14.3	87.7	101.8	1.868	0.163	1.160
	Mg-Tb	14.1	87.2	101.3	1.879	0.162	1.161
	Mg-Gd	13.2	86.7	100.8	1.890	0.152	1.162
600	Mg	26.6	84.0	100.7	1.946	0.316	1.199
	Mg-Er	13.6	83.9	97.4	1.953	0.162	1.160
	Mg-Ho	13.3	83.7	97.2	1.958	0.159	1.161
	Mg-Dy	12.7	83.3	96.9	1.967	0.153	1.164
	Mg-Tb	12.2	82.9	96.6	1.976	0.147	1.165
	Mg-Gd	11.5	82.4	96.1	1.988	0.139	1.166