MEAM Potential for Au-Ge - Revision history

Adrianos at 08:27, 27 December 2016

2016-12-27T08:27:58Z

← Older revision		Revision as of 08:27, 27 December 2016
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	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 6		bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 6

	Eimp Au atom in Ge DC = 1.3869 eV		Eimp Au atom in Ge DC = 1.3869 eV

Adrianos at 08:27, 27 December 2016

2016-12-27T08:27:15Z

← Older revision		Revision as of 08:27, 27 December 2016
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	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 6		bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 6

	Eimp Au atom in Ge DC = -1.3869 eV		Eimp Au atom in Ge DC = 1.3869 eV

Adrianos: /* Benchmark in MD++ */

2016-12-27T08:24:40Z

Benchmark in MD++

← Older revision		Revision as of 08:24, 27 December 2016
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	Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Au (FCC). You can download the [[media:ge_au_benchmark.tcl.txt \|ge_au_benchmark.tcl]] from the link.		Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Au (FCC). You can download the [[media:ge_au_benchmark.tcl.txt \|ge_au_benchmark.tcl]] from the link.

			The script calculates cohesive energy of Ge(DC), Au(Au), AuGe(B1), impurity energy of Au atom
			in Ge DC and impurity energy of Ge atom in Au FCC.

		⚫	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 0

		⚫	The results are:
⚫	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 1

		⚫	Ecoh Ge = -3.85 eV
⚫	The results are

		⚫	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 1
	a0 = xxx Angstrom
⚫	Ecoh = ~~xxx~~ eV

			Ecoh Au = -3.93 eV
	Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Ge (DC).

	bin/meam-lammps_gpp scripts/work/~~si_au~~/~~si_au_benchmark~~.tcl 0		bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 2

			Ecoh AuGe = -3.819 eV
	The results are

	a0 = xxx Angstrom
	Ecoh = xxx eV

		⚫	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 5

	Use the following command to compute the equilibrium lattice constant and cohesive energy of Au-Ge (B1).

			Eimp Ge atom in Au FCC = 0.331 eV
⚫	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 2

			bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 6
	The results are

	a0 = xxx Angstrom
	Ecoh = xxx eV

			Eimp Au atom in Ge DC = -1.3869 eV
	===Impurity energy===

	Use the following command to compute the impurity of a Au atom in Ge DC lattice.

⚫	bin/meam-lammps_gpp scripts/work/ge_au/~~si_au_benchmark~~.tcl 4

	Mention paper....

Adrianos: /* Benchmark in MD++ */

2016-12-27T08:14:07Z

Benchmark in MD++

← Older revision		Revision as of 08:14, 27 December 2016
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	make meam-lammps build=R SYS=gpp		make meam-lammps build=R SYS=gpp

	Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Au (FCC). You can download the [[media:~~si-au~~.tcl.txt \| ~~si-au~~.tcl]] from the link.		Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Au (FCC). You can download the [[media:ge_au_benchmark.tcl.txt \|ge_au_benchmark.tcl]] from the link.



	bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 1		bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 1

Adrianos at 03:05, 27 December 2016

2016-12-27T03:05:27Z

← Older revision		Revision as of 03:05, 27 December 2016
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	Cmax = 2.8 is the default value.		Cmax = 2.8 is the default value.

			==Benchmark in MD++==

			Compile the code using the following command.

			make meam-lammps build=R SYS=gpp

			Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Au (FCC). You can download the [[media:si-au.tcl.txt \| si-au.tcl]] from the link.

			bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 1

			The results are

			a0 = xxx Angstrom
			Ecoh = xxx eV

			Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Ge (DC).

			bin/meam-lammps_gpp scripts/work/si_au/si_au_benchmark.tcl 0

			The results are

			a0 = xxx Angstrom
			Ecoh = xxx eV


			Use the following command to compute the equilibrium lattice constant and cohesive energy of Au-Ge (B1).

			bin/meam-lammps_gpp scripts/work/ge_au/ge_au_benchmark.tcl 2

			The results are

			a0 = xxx Angstrom
			Ecoh = xxx eV

			===Impurity energy===

			Use the following command to compute the impurity of a Au atom in Ge DC lattice.

			bin/meam-lammps_gpp scripts/work/ge_au/si_au_benchmark.tcl 4

			Mention paper....

Adrianos at 02:42, 27 December 2016

2016-12-27T02:42:48Z

← Older revision		Revision as of 02:42, 27 December 2016
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	<P ALIGN="CENTER"><STRONG>Adriano Santana and Wei Cai</STRONG></P>		<P ALIGN="CENTER"><STRONG>Adriano Santana and Wei Cai</STRONG></P>
	</DIV>		</DIV>
	<P ALIGN="CENTER"> Created Aug, 2015, Last modified ~~Sep~~, ~~2015~~</P>		<P ALIGN="CENTER"> Created Aug, 2015, Last modified Dec, 2016</P>
	<P>		<P>

Adrianos: /* MEAM Potential for Ge */

2016-12-27T02:36:04Z

MEAM Potential for Ge

← Older revision		Revision as of 02:36, 27 December 2016
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	<math>(R_i^0)</math> <math>E_i^0</math> <math>A_i</math> <math>t_i^{(0)}</math> <math>t_i^{(1)}</math> <math>t_i^{(2)}</math> <math>t_i^{(3)}</math> <math>\rho_0^{\rm Ge}</math>		<math>(R_i^0)</math> <math>E_i^0</math> <math>A_i</math> <math>t_i^{(0)}</math> <math>t_i^{(1)}</math> <math>t_i^{(2)}</math> <math>t_i^{(3)}</math> <math>\rho_0^{\rm Ge}</math>
	alat esub asub t0 t1 t2 t3 rozero ibar		alat esub asub t0 t1 t2 t3 rozero ibar
	5.6575 3.85 1.0 1.0 4.02 5.23 -1.6 0.~~9858~~ 0		5.6575 3.85 1.0 1.0 4.02 5.23 -1.6 1.5228 0

Adrianos: /* MEAM Potential for Ge */

2016-12-27T02:35:50Z

MEAM Potential for Ge

← Older revision		Revision as of 02:35, 27 December 2016
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	Note that the nearest neighbor distance <math> R_i^0 </math> = '''alat''' <math>\times \sqrt{3}/4</math> for the diamond cubic structure.		Note that the nearest neighbor distance <math> R_i^0 </math> = '''alat''' <math>\times \sqrt{3}/4</math> for the diamond cubic structure.

	<math>\rho_0^{\rm Ge}</math> = '''rozero''' will be important only for cross-potential. In our fitting it takes the value 0.~~9858~~ instead of the original one of 1.35 in Baskes paper.		<math>\rho_0^{\rm Ge}</math> = '''rozero''' will be important only for cross-potential. In our fitting it takes the value 1.5228 instead of the original one of 1.35 in Baskes paper.

	'''ibar''' is a setting used in the equation of state (EOS). ibar selects the G(gamma) function in Eq (4) and (5) of the paper by BJ Lee, PRB 68, 144112 (2003).		'''ibar''' is a setting used in the equation of state (EOS). ibar selects the G(gamma) function in Eq (4) and (5) of the paper by BJ Lee, PRB 68, 144112 (2003).

Adrianos: /* Original MEAM Potential for Au */

2016-12-27T02:34:24Z

Original MEAM Potential for Au

← Older revision		Revision as of 02:34, 27 December 2016
Line 15:		Line 15:
	===Original MEAM Potential for Au===		===Original MEAM Potential for Au===

	The details for the original 'Au' potential can be found here		The details for the original 'Au' potential can be found here:
	JUST REFER TO OTHER PAGE....!

	UNDER CONSTRUCTION!!!!!


			http://micro.stanford.edu/wiki/MEAM_Potential_for_Au-Si

	===MEAM Potential for Ge===		===MEAM Potential for Ge===

Adrianos: /* Cross Potential between Au and Ge */

2016-12-27T02:17:21Z

Cross Potential between Au and Ge

← Older revision		Revision as of 02:17, 27 December 2016
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	They are calculated from VASP LDA/US.		They are calculated from VASP LDA/US.

	~~Same~~ values are found in Table 3 of "AuGe mean potential fitted to the binary phase diagram", Yanming Wang, Adriano Santana and Wei Cai,'''25''', 025004, (2017)		Similar values are found in Table 3 of "AuGe mean potential fitted to the binary phase diagram", Yanming Wang, Adriano Santana and Wei Cai,'''25''', 025004, (2017)

	re(1,2) = 2.67 (<math>r_e</math>)		re(1,2) = 2.67 (<math>r_e</math>)