|
|
| Time | Temp | Press | Ec | Epot | Etot |
Li with a vacancy (Li ion)+ | 444 | 300 | 0.0 | 300 | 5439.137 | 4.886 | −209.125 | −204.239 |
0.5 | 134.152 | −11026.102 | 2.184 | −206.415 | −204.230 | |||
1.0 | 300 | −3350.484 | 4.886 | −204.633 | −199.747 | |||
101.0 | 265.101 | −432.993 | 4.317 | −203.161 | −198.844 | |||
400 | 0.0 | 400 | 6099.608 | 6.5147 | −209.125 | −202.610 | ||
0.5 | 155.793 | −6308.785 | 2.537 | −205.143 | −202.605 | |||
1.0 | 400 | −2579.023 | 6.514 | −203.059 | −196.544 | |||
101.0 | 451.680 | −4762.139 | 7.356 | −200.096 | −192.739 | |||
450 | 0.0 | 450 | 6429.844 | 7.329 | −209.125 | −201.796 | ||
0.5 | 179.970 | −5463.863 | 2.931 | −204.735 | −201.804 | |||
1.0 | 450 | −2243.680 | 7.329 | −202.583 | −195.254 | |||
101.0 | 466.714 | 622.322 | 7.601 | −196.219 | −188.618 | |||
666 | 300 | 0.0 | 300 | 5790.878 | 16.674 | −710.340 | −693.665 | |
0.5 | 134.068 | −8101.725 | 7.451 | −701.104 | −693.653 | |||
1.0 | 300 | −4218.324 | 16.674 | −694.958 | −678.284 | |||
101.0 | 275.306 | 3995.076 | 15.302 | −691.534 | −676.232 | |||
400 | 0.0 | 400 | 6458.727 | 22.232 | −710.340 | −688.107 | ||
0.5 | 168.071 | −4233.916 | 9.341 | −697.440 | −688.098 | |||
1.0 | 400 | −1851.984 | 22.232 | −689.616 | −667.383 | |||
101.0 | 474.134 | 852.183 | 26.353 | −677.133 | −650.780 | |||
450 | 0.0 | 450 | 6792.652 | 25.011 | −710.340 | −685.328 | ||
0.5 | 187.892 | −4004.124 | 10.443 | −695.747 | −685.303 | |||
1.0 | 450 | 229.844 | 25.011 | −688.200 | −663.188 | |||
101.0 | 497.919 | −2611.638 | 27.675 | −670.744 | −643.069 |