M03 Equilibrium Lattice Constant and Bulk Modulus - Revision history

Kwkang at 12:29, 3 July 2013

2013-07-03T12:29:30Z

@@ Line 369: / Line 369: @@
 set(gca,'YTickLabel',yticklong);
 legend('data','fitting curve')
 </pre>

2012-04-15T18:30:08Z

Equilibrium Lattice Constant and Cohesive Energy

← Older revision		Revision as of 18:30, 15 April 2012
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	\|}		\|}

	the volume is the product of the entries in the main diagonal of \mathbf{H}. The unit		the volume is the product of the entries in the main diagonal of <math>\mathbf{H}</math>. The unit
	of length in MD++ is Å and the unit of volume is Å<sup>3</sup> . From these, we can		of length in MD++ is Å and the unit of volume is Å<sup>3</sup> . From these, we can
	calculate the lattice energy <math>\Phi</math> (in eV) of silicon as a function of the number		calculate the lattice energy <math>\Phi</math> (in eV) of silicon as a function of the number

2009-10-14T22:49:38Z

Bulk Modulus

← Older revision		Revision as of 22:49, 14 October 2009
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	''i.e.'' <math>\Phi = c_0 + c_1 V + c_2 V^2</math>, as shown in Fig.3. This can be done by the Matlab		''i.e.'' <math>\Phi = c_0 + c_1 V + c_2 V^2</math>, as shown in Fig.3. This can be done by the Matlab
	command '''polyfit''' and the result is c<sub>2</sub> = 0.016879 (in unit of eV/Å<sup>6</sup> ).		command '''polyfit''' and the result is c<sub>2</sub> = 0.016879 (in unit of eV/Å<sup>6</sup> ).
	Then, with <math>V_0=</math>20.023 (Å<sup>6</sup>), the bulk modulus becomes		Then, with <math>V_0=</math>20.023 (Å<sup>3</sup>), the bulk modulus becomes

	{\|border="0" align="center"		{\|border="0" align="center"

2008-10-25T06:04:39Z

← Older revision		Revision as of 06:04, 25 October 2008
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	<H1 ALIGN="CENTER"><FONT SIZE="-1">Manual 03 for MD++ </FONT>		<H1 ALIGN="CENTER"><FONT SIZE="-1">Manual 03 for MD++ </FONT>
	<BR>		<BR>
	~~Computing~~ Equilibrium Lattice Constant</H1>		Equilibrium Lattice Constant and Bulk Modulus</H1>
	<DIV>		<DIV>

2008-10-25T06:03:03Z

← Older revision	Revision as of 06:03, 25 October 2008
(No difference)

2008-03-25T05:59:42Z

Reading a Log File

← Older revision		Revision as of 05:59, 25 March 2008
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	“Stress”.		“Stress”.

	Obviously, this way of extracting the values of MD++ variables is very tedious. There is a better way to do this, which is to use the Tcl scripting language, as described in [[M08_MD++_Powered_by_Tcl_Language \|Manual 08 -- will be available soon]].		Obviously, this way of extracting the values of MD++ variables is very tedious. There is a better way to do this, which is to use the Tcl scripting language, as described in [[M08_MD++_Powered_by_Tcl_Language \|Manual 08 (will be available soon)]]. The Tcl script for MD++ calculations described in this section is attaced at the end of this manual.

	== Equilibrium Lattice Constant and Cohesive Energy ==		== Equilibrium Lattice Constant and Cohesive Energy ==

2008-03-25T05:58:17Z

Reading a Log File

← Older revision		Revision as of 05:58, 25 March 2008
Line 49:		Line 49:
	“Stress”.		“Stress”.

	Obviously, this way of extracting the values of MD++ variables is very tedious. There is a better way to do this, which is to use the Tcl scripting language, as described in [[M08_MD++_Powered_by_Tcl_Language \|Manual 08]].		Obviously, this way of extracting the values of MD++ variables is very tedious. There is a better way to do this, which is to use the Tcl scripting language, as described in [[M08_MD++_Powered_by_Tcl_Language \|Manual 08 -- will be available soon]].

	== Equilibrium Lattice Constant and Cohesive Energy ==		== Equilibrium Lattice Constant and Cohesive Energy ==

2008-03-25T05:56:59Z

Reading a Log File

← Older revision		Revision as of 05:56, 25 March 2008
Line 49:		Line 49:
	“Stress”.		“Stress”.

			Obviously, this way of extracting the values of MD++ variables is very tedious. There is a better way to do this, which is to use the Tcl scripting language, as described in [[M08_MD++_Powered_by_Tcl_Language \|Manual 08]].

	== Equilibrium Lattice Constant and Cohesive Energy ==		== Equilibrium Lattice Constant and Cohesive Energy ==

2007-11-29T19:05:13Z

Bulk Modulus

← Older revision		Revision as of 19:05, 29 November 2007
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	''i.e.'' <math>\Phi = c_0 + c_1 V + c_2 V^2</math>, as shown in Fig.3. This can be done by the Matlab		''i.e.'' <math>\Phi = c_0 + c_1 V + c_2 V^2</math>, as shown in Fig.3. This can be done by the Matlab
	command '''polyfit''' and the result is c<sub>2</sub> = 0.016879 (in unit of eV/Å<sup>6</sup> ).		command '''polyfit''' and the result is c<sub>2</sub> = 0.016879 (in unit of eV/Å<sup>6</sup> ).
	Then, with <math>V_0=</math>20.~~025~~ (Å<sup>6</sup>), the bulk modulus becomes		Then, with <math>V_0=</math>20.023 (Å<sup>6</sup>), the bulk modulus becomes

	{\|border="0" align="center"		{\|border="0" align="center"

2007-11-27T22:27:41Z

Equilibrium Lattice Constant and Cohesive Energy

← Older revision		Revision as of 22:27, 27 November 2007
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	the Stillinger-Weber (SW) potential model<ref name="SW">F. H. Stillinger and T. A. Weber, Phys. Rev. B '''31''', 5262 (1985).</ref><ref name="BH">H. Balamane, T. Halicioglu, and W. A. Tiler, Phys. Rev. B '''46''', 2250 (1992)</ref>.		the Stillinger-Weber (SW) potential model<ref name="SW">F. H. Stillinger and T. A. Weber, Phys. Rev. B '''31''', 5262 (1985).</ref><ref name="BH">H. Balamane, T. Halicioglu, and W. A. Tiler, Phys. Rev. B '''46''', 2250 (1992)</ref>.

	$ bin/~~sw gpp~~ scripts/ME346/si_polytype.script		$ bin/sw_gpp scripts/ME346/si_polytype.script

	Here is the content of the '''si_polytype.script'''.		Here is the content of the '''si_polytype.script'''.