Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics

Table 1

Details of the interfacial positions and activation energies. Columns are the following: interfacial structure, number of neighbours of the pushed particle, number of calculation performed on a given interfacial type, calculated average activation free energies with 95% confidence interval, median, minima, and maxima of the calculated activation free energy values, and the activation free energy values determined by the probabilistic method.

	No. of neighbours	No. of calculations	⟨𝐹^‡⟩	F ^‡ median	F ^‡ min	F ^‡ max	F ^‡ Gaussian
			(J/mol + 95% conf.)	(J/mol)	(J/mol)	(J/mol)	(J/mol)
Full	9	30	4653 ± 246	4749	2976	6109	4757
			Interfacial positions with vacancies at the interface
1 Vacancy	8	59	4517 ± 232	4542	2649	6620	4600
2 Vac—orto	7	30	4177 ± 357	4030	2501	5886	4259
2 Vac—meta	7	60	4405 ± 226	4389	2344	6713
2 Vac—para	7	30	4409 ± 312	4324	2369	6412
3 Vac—side by side	6	60	4412 ± 205	4484	2594	5853	4090
4 Vac—side by side	5	60	4203 ± 266	4162	1897	6756	3957
5 Vacancies	4	60	3758 ± 284	4006	1387	5603	3652
6 Vacancies	3	60	3770 ± 246	3726	1852	6193	3295
			Interfacial structures
Corner minus	8	90	4127 ± 188	4235	2007	5950
Line	6	90	3488 ± 176	3446	1574	5483
Front	6	90	3293 ± 186	3114	1425	5339
Corner plus	5	90	2014 ± 96	1918	711	3423
Top	3	90	2021 ± 120	1964	847	3512