Computing Melting Point by Free Energy Method - Revision history

Caiwei: Add link to python jupyter notebook on GitLab

2020-08-05T22:53:10Z

Add link to python jupyter notebook on GitLab

← Older revision		Revision as of 22:53, 5 August 2020
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	This tutorial describes how to compute melting points from free energy methods. We provide the MD++ script files and describe how to use them in detail. The theoretical background is published in		This tutorial describes how to compute melting points from free energy methods. We provide the [https://gitlab.com/micronano_public/MDpp MD++] script files and describe how to use them in detail. The theoretical background is published in

	Comparison of Thermal Properties Predicted by Interatomic Potential Models, ''Modelling and Simulation in Materials Science and Engineering'', '''16''', 085005 (2008). [http://micro.stanford.edu/~caiwei/papers/Ryu08msmse-meltingT.pdf (PDF)] (Paper selected as [http://www.iop.org/EJ/journal/-page=featured/0965-0393 MSMSE featured article]).		Comparison of Thermal Properties Predicted by Interatomic Potential Models, ''Modelling and Simulation in Materials Science and Engineering'', '''16''', 085005 (2008). [http://micro.stanford.edu/~caiwei/papers/Ryu08msmse-meltingT.pdf (PDF)] (Paper selected as [http://www.iop.org/EJ/journal/-page=featured/0965-0393 MSMSE featured article]).

			This case study is also available in the form of a Python [https://gitlab.com/micronano_public/MDpp/-/blob/release/scripts/ME346B/Tutorial%2027%20-%20Melting%20Point%20by%20Free%20Energy%20Method.ipynb jupyter notebook].
	<HR>		<HR>

Caiwei: /* Melting point of Other Elements */

2019-04-02T21:21:25Z

Melting point of Other Elements

← Older revision		Revision as of 21:21, 2 April 2019
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	The agreement on <math>L</math>, <math>S_S</math>, and <math>S_L</math> is pretty good. The values of <math>T_m</math> do not agree so well.		The agreement on <math>L</math>, <math>S_S</math>, and <math>S_L</math> is pretty good. The values of <math>T_m</math> do not agree so well.


	===EAM Au===		===EAM Au===
		⚫	Following the same procedure, we can evaluate the melting point of Cu with the '''eam''' potential. The results are <math>T_m = 1229.6</math> K, <math>L = 161 J/g </math>, <math>S_S = 71.57 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 79.90 J/(\mbox{mol}\cdot K) </math>.
	Still waiting for results...

		⚫	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1239.6 \pm 2.3</math> K, <math>L = 164 J/g </math>, <math>S_S = 71.78 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 80.17 J/(\mbox{mol}\cdot K) </math>.

		⚫	The relative differences in <math>T_m</math>, <math>L</math>, <math>S_S</math>, and <math>S_L</math> are all around or less 1%.

	===MEAM Ge===		===MEAM Ge===
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	The agreement is OK, not too outside the error bar.		The agreement is OK, not too outside the error bar.

	===EAM Au===
⚫	Following the same procedure, we can evaluate the melting point of Cu with the '''eam''' potential. The results are <math>T_m = 1229.6</math> K, <math>L = 161 J/g </math>, <math>S_S = 71.57 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 79.90 J/(\mbox{mol}\cdot K) </math>.

⚫	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1239.6 \pm 2.3</math> K, <math>L = 164 J/g </math>, <math>S_S = 71.78 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 80.17 J/(\mbox{mol}\cdot K) </math>.

⚫	The relative differences in <math>T_m</math>, <math>L</math>, <math>S_S</math>, and <math>S_L</math> are all around or less 1%.

Yanmingw: /* Melting point of Other Elements */

2015-09-10T01:22:40Z

Melting point of Other Elements

← Older revision		Revision as of 01:22, 10 September 2015
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	The agreement is OK, not too outside the error bar.		The agreement is OK, not too outside the error bar.

			===EAM Au===
			Following the same procedure, we can evaluate the melting point of Cu with the '''eam''' potential. The results are <math>T_m = 1229.6</math> K, <math>L = 161 J/g </math>, <math>S_S = 71.57 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 79.90 J/(\mbox{mol}\cdot K) </math>.

			This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1239.6 \pm 2.3</math> K, <math>L = 164 J/g </math>, <math>S_S = 71.78 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 80.17 J/(\mbox{mol}\cdot K) </math>.

			The relative differences in <math>T_m</math>, <math>L</math>, <math>S_S</math>, and <math>S_L</math> are all around or less 1%.

Yanmingw: /* MEAM Si */

2015-09-09T07:04:21Z

MEAM Si

← Older revision		Revision as of 07:04, 9 September 2015
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	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 1140.1</math> K, <math>L = 1315 J/g </math>, <math>S_S = 48.70 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.91 J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 1140.1</math> K, <math>L = 1315 J/g </math>, <math>S_S = 48.70 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.91 J/(\mbox{mol}\cdot K) </math>.

	~~This~~ is to be ~~compared~~ with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1411.3 \pm 0.4</math> K, <math>L = 1309 J/g </math>, <math>S_S = 48.74 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 74.79 J/(\mbox{mol}\cdot K) </math>.		The above results are in good agreement with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1411.3 \pm 0.4</math> K, <math>L = 1309 J/g </math>, <math>S_S = 48.74 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 74.79 J/(\mbox{mol}\cdot K) </math>.

	The agreement is good / not-so-good ???

	===MEAM Au===		===MEAM Au===

Yanmingw: /* MEAM Si */

2015-09-09T07:01:52Z

MEAM Si

← Older revision		Revision as of 07:01, 9 September 2015
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	===MEAM Si===		===MEAM Si===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = ??</math> K, <math>L = ?? J/g </math>, <math>S_S = ?? J/(\mbox{mol}\cdot K) </math> and <math>S_L = ?? J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 1140.1</math> K, <math>L = 1315 J/g </math>, <math>S_S = 48.70 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.91 J/(\mbox{mol}\cdot K) </math>.

	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1411.3 \pm 0.4</math> K, <math>L = 1309 J/g </math>, <math>S_S = 48.74 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 74.79 J/(\mbox{mol}\cdot K) </math>.		This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1411.3 \pm 0.4</math> K, <math>L = 1309 J/g </math>, <math>S_S = 48.74 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 74.79 J/(\mbox{mol}\cdot K) </math>.

	The agreement is good / not-so-good ???		The agreement is good / not-so-good ???


	===MEAM Au===		===MEAM Au===

Adrianos: /* SW Ge */

2015-09-08T05:26:17Z

SW Ge

← Older revision		Revision as of 05:26, 8 September 2015
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	===SW Ge===		===SW Ge===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 2902.1</math> K, <math>L = ~~???~~ J/g </math>, <math>S_S = ~~???~~ J/(\mbox{mol}\cdot K) </math> and <math>S_L = ~~???~~ J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 2902.1</math> K, <math>L = 836.3 J/g </math>, <math>S_S = 84.4 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 105.3 J/(\mbox{mol}\cdot K) </math>.


	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 2898.0 \pm 1.7</math> K, <math>L = 847 J/g </math>, <math>S_S = 84.07 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 105.30 J/(\mbox{mol}\cdot K) </math>.		This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 2898.0 \pm 1.7</math> K, <math>L = 847 J/g </math>, <math>S_S = 84.07 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 105.30 J/(\mbox{mol}\cdot K) </math>.

	The agreement is ~~good /~~ not~~-so-good~~ ~~???~~		The agreement is OK, not too outside the error bar.

Adrianos: /* SW Ge */

2015-09-08T05:22:24Z

SW Ge

← Older revision		Revision as of 05:22, 8 September 2015
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	===SW Ge===		===SW Ge===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = ~~???~~</math> K, <math>L = ??? J/g </math>, <math>S_S = ??? J/(\mbox{mol}\cdot K) </math> and <math>S_L = ??? J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 2902.1</math> K, <math>L = ??? J/g </math>, <math>S_S = ??? J/(\mbox{mol}\cdot K) </math> and <math>S_L = ??? J/(\mbox{mol}\cdot K) </math>.


	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 2898.0 \pm 1.7</math> K, <math>L = 847 J/g </math>, <math>S_S = 84.07 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 105.30 J/(\mbox{mol}\cdot K) </math>.		This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 2898.0 \pm 1.7</math> K, <math>L = 847 J/g </math>, <math>S_S = 84.07 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 105.30 J/(\mbox{mol}\cdot K) </math>.

Adrianos: /* MEAM Ge */

2015-09-08T05:20:11Z

MEAM Ge

← Older revision		Revision as of 05:20, 8 September 2015
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	===MEAM Ge===		===MEAM Ge===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m 1216.5 </math> K, <math>L = 426.8 J/g </math>, <math>S_S = 58.36 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.85 J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = 1216.5 </math> K, <math>L = 426.8 J/g </math>, <math>S_S = 58.36 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.85 J/(\mbox{mol}\cdot K) </math>.

Adrianos: /* MEAM Ge */

2015-09-08T05:19:43Z

MEAM Ge

← Older revision		Revision as of 05:19, 8 September 2015
Line 192:		Line 192:

	===MEAM Ge===		===MEAM Ge===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = ~~???~~</math> K, <math>L = ~~???~~ J/g </math>, <math>S_S = ~~???~~ J/(\mbox{mol}\cdot K) </math> and <math>S_L = ~~???~~ J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m 1216.5 </math> K, <math>L = 426.8 J/g </math>, <math>S_S = 58.36 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.85 J/(\mbox{mol}\cdot K) </math>.

	Tm = 1216.470000, Fm = -2173.558195

	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1216.2 \pm 0.6</math> K, <math>L = 427 J/g </math>, <math>S_S = 58.34 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.84 J/(\mbox{mol}\cdot K) </math>.		This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1216.2 \pm 0.6</math> K, <math>L = 427 J/g </math>, <math>S_S = 58.34 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.84 J/(\mbox{mol}\cdot K) </math>.

	The agreement is ~~good / not-so-good ???~~		The agreement is fantastic

	===SW Ge===		===SW Ge===

Adrianos: /* MEAM Ge */

2015-09-08T05:13:22Z

MEAM Ge

← Older revision		Revision as of 05:13, 8 September 2015
Line 193:		Line 193:
	===MEAM Ge===		===MEAM Ge===
	Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = ???</math> K, <math>L = ??? J/g </math>, <math>S_S = ??? J/(\mbox{mol}\cdot K) </math> and <math>S_L = ??? J/(\mbox{mol}\cdot K) </math>.		Following the same procedure, we can evaluate the melting point of Au with the '''meam-lammps''' potential. The results are <math>T_m = ???</math> K, <math>L = ??? J/g </math>, <math>S_S = ??? J/(\mbox{mol}\cdot K) </math> and <math>S_L = ??? J/(\mbox{mol}\cdot K) </math>.

			Tm = 1216.470000, Fm = -2173.558195

	This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1216.2 \pm 0.6</math> K, <math>L = 427 J/g </math>, <math>S_S = 58.34 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.84 J/(\mbox{mol}\cdot K) </math>.		This is to be compared with MSMSE 16, 085005 (2008), Table 1, in which <math>T_m = 1216.2 \pm 0.6</math> K, <math>L = 427 J/g </math>, <math>S_S = 58.34 J/(\mbox{mol}\cdot K) </math> and <math>S_L = 83.84 J/(\mbox{mol}\cdot K) </math>.

	The agreement is good / not-so-good ???		The agreement is good / not-so-good ???


	===SW Ge===		===SW Ge===