MEAM Potential for Au-Si - Revision history

Adrianos: /* New 2nn MEAM Potential for Au */

2016-12-04T11:08:11Z

New 2nn MEAM Potential for Au

← Older revision		Revision as of 11:08, 4 December 2016
Line 39:		Line 39:
	===New 2nn MEAM Potential for Au===		===New 2nn MEAM Potential for Au===

	We now explain ~~use~~ the newer 2nn MEAM potential whose parameters are given by Lee, Shim and Baskes, Phys. Rev. B 68, 144112 (2003), and later modified by Ryu and Cai, J. Phys. Condens. Matter 22, 055401 (2010).		We now explain the newer 2nn MEAM potential whose parameters are given by Lee, Shim and Baskes, Phys. Rev. B 68, 144112 (2003), and later modified by Ryu and Cai, J. Phys. Condens. Matter 22, 055401 (2010).

	The main parameters in the MEAM potential is specified in the '''meamf''' file. (In MD++, this file is in the potentials/MEAMDATA folder.) The lines correspond to 'AuBt' is given below.		The main parameters in the MEAM potential are specified in the '''meamf''' file. (In MD++, this file is in the potentials/MEAMDATA folder.) The lines which correspond to 'AuBt' are given below.

	<math>\alpha_i</math> <math>\beta_i^{(0)}</math> <math>\beta_i^{(1)}</math> <math>\beta_i^{(2)}</math> <math>\beta_i^{(3)}</math>		<math>\alpha_i</math> <math>\beta_i^{(0)}</math> <math>\beta_i^{(1)}</math> <math>\beta_i^{(2)}</math> <math>\beta_i^{(3)}</math>

Caiwei: /* Impurity energy */

2015-09-08T03:03:33Z

Impurity energy

← Older revision		Revision as of 03:03, 8 September 2015
Line 185:		Line 185:
	is <math>E_2 = 3.968</math> (eV) for a Au atom in Si DC crystal.		is <math>E_2 = 3.968</math> (eV) for a Au atom in Si DC crystal.
	So it seems that the result in JPCM (2010) corresponds to the 4x4x4 cell here.		So it seems that the result in JPCM (2010) corresponds to the 4x4x4 cell here.
	<span style="background:yellow">Seunghwa: please confirm.</span>


Line 202:		Line 201:
	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010), Table 2,		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010), Table 2,
	is <math>E_1 = 0.636</math> (eV) for a Si atom in Au FCC crystal.		is <math>E_1 = 0.636</math> (eV) for a Si atom in Au FCC crystal.
	So it seems that for a Si in Au FCC crystal, the predicted results here (using ~~MEAM potential by MD++) <span style="background:yellow">does not agree well with the value in JPCM (2010) regardless of the cell size.</span>~~		So it seems that for a Si in Au FCC crystal, the predicted results here using
			the 2x2x2 cell corresponds to the value in JPCM (2010).

Caiwei: /* Benchmark in MD++ */

2015-09-08T02:59:46Z

Benchmark in MD++

← Older revision		Revision as of 02:59, 8 September 2015
Line 142:		Line 142:
	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:si-au.tcl.txt \| si-au.tcl]] from the link.

	bin/meam-lammps_gpp scripts/work/si_au/~~si-au~~.tcl 1		bin/meam-lammps_gpp scripts/work/si_au/si_au_benchmark.tcl 1

	The results are		The results are
Line 151:		Line 151:
	Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Si (DC).		Use the following command to compute the equilibrium lattice constant and cohesive energy of pure Si (DC).

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

	The results are		The results are
Line 157:		Line 157:
	a0 = 5.43100051581 Angstrom		a0 = 5.43100051581 Angstrom
	Ecoh = -4.63000000205 eV		Ecoh = -4.63000000205 eV


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

			bin/meam-lammps_gpp scripts/work/si_au/si_au_benchmark.tcl 2

			The results are

			a0 = 5.4 Angstrom
			Ecoh = -4.155000000083061 eV

	===Impurity energy===		===Impurity energy===
Line 162:		Line 172:
	Use the following command to compute the impurity of a Au atom in Si DC lattice.		Use the following command to compute the impurity of a Au atom in Si DC lattice.

	bin/meam-lammps_gpp scripts/work/si_au/~~si-au~~.tcl 4		bin/meam-lammps_gpp scripts/work/si_au/si_au_benchmark.tcl 4

	The results depend slightly on the cell size		The results depend slightly on the cell size
Line 180:		Line 190:
	Use the following command to compute the impurity of a Si atom in Au fcc lattice.		Use the following command to compute the impurity of a Si atom in Au fcc lattice.

	bin/meam-lammps_gpp scripts/work/si_au/~~si-au~~.tcl 3		bin/meam-lammps_gpp scripts/work/si_au/si_au_benchmark.tcl 3

	cell size, Eimp(eV)		cell size, Eimp(eV)

Caiwei: /* Benchmark in MD++ */

2015-09-07T05:05:45Z

Benchmark in MD++

← Older revision		Revision as of 05:05, 7 September 2015
Line 140:		Line 140:
	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:si-au.tcl.txt \| si-au.tcl]] from the link.

	bin/meam-lammps_gpp scripts/work/si_au/si-au.tcl 1		bin/meam-lammps_gpp scripts/work/si_au/si-au.tcl 1

Caiwei: /* Benchmark in MD++ */

2015-09-07T05:03:47Z

Benchmark in MD++

← Older revision		Revision as of 05:03, 7 September 2015
Line 140:		Line 140:
	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).		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/si_au/si-au.tcl 1		bin/meam-lammps_gpp scripts/work/si_au/si-au.tcl 1

Caiwei: /* Impurity energy */

2015-09-07T04:48:27Z

Impurity energy

← Older revision		Revision as of 04:48, 7 September 2015
Line 172:		Line 172:
	20x20x20 4.008		20x20x20 4.008

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010), Table 2,
	is ~~Eimp~~ = 3.968 (eV) Au atom in Si DC		is <math>E_2 = 3.968</math> (eV) for a Au atom in Si DC crystal.
			So it seems that the result in JPCM (2010) corresponds to the 4x4x4 cell here.
			<span style="background:yellow">Seunghwa: please confirm.</span>


Line 188:		Line 190:
	20x20x20 0.669		20x20x20 0.669

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010), Table 2,
	is ~~Eimp~~ = 0.636 (eV) Au atom in Si DC		is <math>E_1 = 0.636</math> (eV) for a Si atom in Au FCC crystal.
			So it seems that for a Si in Au FCC crystal, the predicted results here (using MEAM potential by MD++) <span style="background:yellow">does not agree well with the value in JPCM (2010) regardless of the cell size.</span>

	For a Si atom in Au-fcc lattice the MD++ predicted result does not agree well with the value found on the paper regardless of the cell size.

Adrianos: /* Impurity energy */

2015-09-06T05:36:42Z

Impurity energy

← Older revision		Revision as of 05:36, 6 September 2015
Line 158:		Line 158:
	Ecoh = -4.63000000205 eV		Ecoh = -4.63000000205 eV

	==Impurity energy==		===Impurity energy===

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

Adrianos: /* Original MEAM Potential for Au */

2015-09-06T05:35:15Z

Original MEAM Potential for Au

← Older revision		Revision as of 05:35, 6 September 2015
Line 36:		Line 36:
	While the functional form is quite different, the modulus is almost not affected by		While the functional form is quite different, the modulus is almost not affected by
	the choice of ibar.		the choice of ibar.

	<span style="background:yellow">'''Seunghwa: Can you explain what does ibar mean? For Au, ibar = 3, and for Si, ibar = 0.'''</span>

	===New 2nn MEAM Potential for Au===		===New 2nn MEAM Potential for Au===

Adrianos: /* Impurity energy */

2015-09-06T05:29:35Z

Impurity energy

← Older revision		Revision as of 05:29, 6 September 2015
Line 175:		Line 175:

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),
	Eimp = 3.968 (eV) Au atom in Si DC		is Eimp = 3.968 (eV) Au atom in Si DC


Line 191:		Line 191:

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),
	Eimp = 0.636 (eV) Au atom in Si DC		is Eimp = 0.636 (eV) Au atom in Si DC

	For Si atom in Au-fcc lattice the MD++ predicted result does not agree well with the value found on the paper regardless of the cell size.		For a Si atom in Au-fcc lattice the MD++ predicted result does not agree well with the value found on the paper regardless of the cell size.

Adrianos: /* Impurity energy */

2015-09-06T05:28:15Z

Impurity energy

← Older revision		Revision as of 05:28, 6 September 2015
Line 175:		Line 175:

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),
	~~'''~~Eimp = 3.968 (eV) Au atom in Si DC~~'''~~		Eimp = 3.968 (eV) Au atom in Si DC


Line 191:		Line 191:

	The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),		The result in the paper (S. Ryu and W.Cai JPCM 22 055401 (2010),
	~~'''~~Eimp = 0.636 (eV) Au atom in Si DC~~'''~~		Eimp = 0.636 (eV) Au atom in Si DC

			For Si atom in Au-fcc lattice the MD++ predicted result does not agree well with the value found on the paper regardless of the cell size.