A DFT study on brittle-to-ductile transition of D022-TiAl3 using multi-doping and strain-engineered effects

Boon Teoh Tan, Shunnian Wu, Franklin Anariba, Ping Wu

Table 4 Calculated Voigt-Reuss-Hill approximated bulk modulus BVRH (GPa) and shear modulus GVRH (GPa), Pugh's ratio G/B, Vickers hardness Hv (GPa) and melting temperature Tm (K).

BVRH GVRH G/B Hv Tm Systems 2d 2a 3a 2d 2a 3a 2d 2a 3a 2d 2a 3a 2d 2a 3a + 111.9 112.1 109.4 85.1 86.5 87.6 0.761 0.772 0.800 16.5 17.1 18.1 1253 1262 1264 +C 102.7 103.6 105.1 59.4 70.6 78.9 0.578 0.681 0.751 8.5 12.4 15.4 1039 1133 1196 +Si 104.6 106.4 106.0 62.3 73.4 79.0 0.596 0.690 0.745 9.2 13.0 15.3 1079 1188 1221 +Ge 107.7 105.7 105.7 68.6 72.5 79.5 0.637 0.686 0.752 11.0 12.8 15.5 1135 1184 1221 +Sn 111.0 104.2 104.9 69.2 70.8 79.6 0.623 0.679 0.759 10.7 12.4 15.7 1155 1169 1220 +Pb 112.1 101.0 104.2 68.9 68.2 77.9 0.615 0.675 0.747 10.5 11.9 15.2 1165 1155 1217 +CV1 95.8 98.2 102.5 52.1 61.4 74.2 0.544 0.626 0.724 6.9 9.8 14.0 988 1071 1167 +SiV1 96.2 102.0 106.0 61.0 68.7 76.0 0.634 0.673 0.717 10.0 11.9 14.1 1045 1121 1173 +GeV1 96.0 100.5 104.2 62.2 67.9 76.5 0.648 0.675 0.734 10.5 11.9 14.6 1057 1120 1178 +SnV1 101.5 97.8 102.7 64.6 66.0 73.2 0.637 0.675 0.713 10.5 11.7 13.6 1121 1107 1140 +PbV1 106.6 93.5 104.7 74.4 63.3 80.1 0.698 0.677 0.765 13.3 11.3 16.0 1177 1074 1204 +CV2 97.6 99.5 101.8 64.6 68.9 76.4 0.662 0.693 0.750 11.1 12.5 15.0 1078 1104 1176 +SiV2 100.6 106.4 105.9 72.3 77.2 82.6 0.719 0.726 0.780 13.6 14.5 16.8 1134 1185 1220 +GeV2 101.6 105.4 105.9 72.7 76.0 82.1 0.716 0.721 0.776 13.6 14.2 16.6 1139 1175 1216 +SnV2 104.9 103.4 105.2 74.2 74.1 80.6 0.708 0.716 0.766 13.6 13.8 16.1 1164 1158 1202 +PbV2 105.9 102.0 104.6 74.4 72.5 79.8 0.703 0.711 0.763 13.5 13.4 15.9 1176 1150 1201