EchemDID - Revision history

Kristiankuppart at 14:25, 27 February 2019

2019-02-27T14:25:29Z

← Older revision		Revision as of 17:25, 27 February 2019
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	==== Echemdid simulation - pyramid - adatoms ====		==== Echemdid simulation - pyramid - adatoms ====

	Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms. Simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax. Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)		Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms. Simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax. Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph). Then 10k steps raising temperature from 10K to 600K with langevin thermostat, while barostatting the box. <br /> The results - stable system at 600K with 0 pressure in the x and y directions. Langevin thermostat performed better than the NH one, as that one was unstable for some reason.

2019-02-27T14:13:15Z

← Older revision		Revision as of 17:13, 27 February 2019
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	[[File:Efieldmd.png\|500px\|left]]		[[File:Efieldmd.png\|500px\|left]]
	[[File:Tiltplane comsol line.png\|500px\|center]]		[[File:Tiltplane comsol line.png\|500px\|center]]<br />



	=== Echemdid simulation - pyramid - adatoms ===
			==== Echemdid simulation - pyramid - adatoms ====

	Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms. Simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax. Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)		Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms. Simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax. Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)

2019-02-27T14:11:50Z

← Older revision		Revision as of 17:11, 27 February 2019
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	[[File:Tiltplane comsol line.png\|500px\|center]]		[[File:Tiltplane comsol line.png\|500px\|center]]

	~~'''27.02'''~~

	=== Echemdid simulation - pyramid - adatoms ===		=== Echemdid simulation - pyramid - adatoms ===
	Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.
	~~simulation~~ setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.		Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms. Simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax. Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)
	Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)

2019-02-27T14:10:39Z

← Older revision		Revision as of 17:10, 27 February 2019
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	'''27.02'''		'''27.02'''

	==== Echemdid simulation - pyramid - adatoms ====		=== Echemdid simulation - pyramid - adatoms ===
	Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.		Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.
	simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.		simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.
	Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)		Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)

2019-02-27T14:10:10Z

← Older revision		Revision as of 17:10, 27 February 2019
Line 83:		Line 83:
	'''27.02'''		'''27.02'''

	== Echemdid simulation - pyramid - adatoms ==		==== Echemdid simulation - pyramid - adatoms ====
	Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.		Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.
	simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.		simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.
	Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)		Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)

2019-02-27T14:09:38Z

← Older revision		Revision as of 17:09, 27 February 2019
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	[[File:Efieldmd.png\|500px\|left]]		[[File:Efieldmd.png\|500px\|left]]
	[[File:Tiltplane comsol line.png\|500px\|center]]		[[File:Tiltplane comsol line.png\|500px\|center]]

			'''27.02'''

			== Echemdid simulation - pyramid - adatoms ==
			Geometry :ca 80k atoms, truncated {111} pyramid in the middle, surrounded by adatoms.
			simulation setup: cg minimization 1e-8 tolerance, 700 steps, box was allowed to relax.
			Velocity created at 10K, short equilibration with langevin thermostat, N-H barostat (fix nph)

2018-11-28T14:11:56Z

Electric field gradient comparisons

← Older revision		Revision as of 17:11, 28 November 2018
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	[[File:Efieldmd.png\|~~600px~~\|left]]		[[File:Efieldmd.png\|500px\|left]]
	[[File:Tiltplane comsol line.png\|500px\|center]]		[[File:Tiltplane comsol line.png\|500px\|center]]

2018-11-28T14:01:23Z

Electric field gradient comparisons

← Older revision		Revision as of 17:01, 28 November 2018
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	==== Electric field gradient comparisons ====		==== Electric field gradient comparisons ====


			[[File:Efieldmd.png\|600px\|left]]
			[[File:Tiltplane comsol line.png\|500px\|center]]

2018-11-20T16:02:03Z

Tilted planes

← Older revision		Revision as of 19:02, 20 November 2018
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	[[File:Mdfem compare tiltplane.png\|800px]]		[[File:Mdfem compare tiltplane.png\|800px]]

			==== Electric field gradient comparisons ====

2018-11-20T16:01:22Z

Comparisons of EchemDID and FEM

← Older revision		Revision as of 19:01, 20 November 2018
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	[[File:mdfem_compare_wedge.png\|800px]]		[[File:mdfem_compare_wedge.png\|800px]]


			=== Tilted planes ===

			System in MD consists of two planes at an angle with respect to each other. Additionally, there is an adatom on the bottom plate at various positions. Tests showed that the greatest effect on the adatom happens when the adatom is near the edge, thus I will focus on that geometry. FEM calculations were conducted as to mimic the geometry and the dimensions of the MD system closely and as the adatom described as a hemisphere.

			[[File:Mdfem compare tiltplane.png\|800px]]