M02 Making a Perfect Crystal - Revision history

Kwkang: /* Hexagonal-close-packed (HCP) structure */

2013-09-27T04:53:17Z

Hexagonal-close-packed (HCP) structure

← Older revision		Revision as of 04:53, 27 September 2013
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	Image:Hcp6X4X4.gif\|(c) HCP structure of 6X4X4 cells		Image:Hcp6X4X4.gif\|(c) HCP structure of 6X4X4 cells
	</gallery>		</gallery>





	<pre>		<pre>

Kwkang: /* Hexagonal-close-packed (HCP) structure */

2013-09-27T04:52:47Z

Hexagonal-close-packed (HCP) structure

← Older revision		Revision as of 04:52, 27 September 2013
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	</gallery>		</gallery>


	[[Image:hcp2.jpg]]

Kwkang: /* Hexagonal-close-packed (HCP) structure */

2013-08-06T10:57:28Z

Hexagonal-close-packed (HCP) structure

← Older revision		Revision as of 10:57, 6 August 2013
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	<gallery caption="Fig.4 HCP structure" widths="400px" heights="200px" perrow="2">		<gallery caption="Fig.4 HCP structure" widths="400px" heights="200px" perrow="2">
	Image:Hcp2.gif\|(a) HCP conventional unit cell (red) and HCP rectangular unit cell (blue) (b) HCP unit cell in MD++. 4 atoms per cell		Image:Hcp2.gif\|(a) HCP conventional unit cell (red) and HCP rectangular unit cell (blue) (b) HCP unit cell in MD++. 4 atoms per cell
	Image:~~Hcp6X4x4~~.gif\|(c) HCP structure of 6X4X4 cells		Image:Hcp6X4X4.gif\|(c) HCP structure of 6X4X4 cells
	</gallery>		</gallery>

Caiwei: /* Hexagonal-close-packed (HCP) structure */

2013-08-05T18:49:29Z

Hexagonal-close-packed (HCP) structure

← Older revision		Revision as of 18:49, 5 August 2013
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	</gallery>		</gallery>

			[[Image:hcp2.jpg]]

Caiwei: /* Hexagonal-close-packed (HCP) structure */

2013-08-05T18:49:07Z

Hexagonal-close-packed (HCP) structure

← Older revision		Revision as of 18:49, 5 August 2013
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	Image:Hcp6X4x4.gif\|(c) HCP structure of 6X4X4 cells		Image:Hcp6X4x4.gif\|(c) HCP structure of 6X4X4 cells
	</gallery>		</gallery>




	<pre>		<pre>

Kwkang at 14:34, 24 July 2013

2013-07-24T14:34:59Z

@@ Line 193: / Line 193: @@
 Image:Dc_2x2x2cell.jpg|(c) DC of 2X2X2 cells
 </gallery>
 == Zinc Sulphide (ZnS)  ==
@@ Line 260: / Line 311: @@
 sleep quit
 </pre>
-<gallery caption="Fig.4 ZnS structure" widths="200px" heights="200px" perrow="2">
+<gallery caption="Fig.5 ZnS structure" widths="200px" heights="200px" perrow="2">
 Image:ZnS_zincblende.gif|(a) Zinc-blende structure of ZnS
 Image:ZnS_wurtzite.gif|(c) Wurtzite structure of ZnS

Jieyin: /* Body-centered-cubic crystal */

2011-01-14T22:49:57Z

Body-centered-cubic crystal

← Older revision		Revision as of 22:49, 14 January 2011
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	where <math>a</math> is the lattice constant.		where <math>a</math> is the lattice constant.

	''Ex. 3'' Make a perfect crystal of tantalum (Ta) with repeat vectors <math>\mathbf{c}_1 = 3[1 1 0], \mathbf{c}_2 = 3[1 1 0], \mathbf{c}_3 = 4[0 0 1]</math>.		''Ex. 3'' Make a perfect crystal of tantalum (Ta) with repeat vectors <math>\mathbf{c}_1 = 3[1 1 0], \mathbf{c}_2 = 3[1 \bar{1} 0], \mathbf{c}_3 = 4[0 0 1]</math>.
	Ta has a BCC lattice structure with an equilibrium lattice constant <math>a =</math> 3.3058 Å.		Ta has a BCC lattice structure with an equilibrium lattice constant <math>a =</math> 3.3058 Å.
	Read the FS potential file for Ta by inserting the following line in the script.		Read the FS potential file for Ta by inserting the following line in the script.

Caiwei: M02 MD++ Tour with sample scripts; Making a perfect crystal moved to M02 Making a Perfect Crystal: title too long

2008-10-25T06:01:15Z

M02 MD++ Tour with sample scripts; Making a perfect crystal moved to M02 Making a Perfect Crystal: title too long

← Older revision	Revision as of 06:01, 25 October 2008
(No difference)

Caiwei at 05:49, 25 March 2008

2008-03-25T05:49:06Z

← Older revision		Revision as of 05:49, 25 March 2008
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	<H1 ALIGN="CENTER"><FONT SIZE="-1">Manual 02 for MD++ </FONT>		<H1 ALIGN="CENTER"><FONT SIZE="-1">Manual 02 for MD++ </FONT>
	<BR>		<BR>
	~~MD++~~ ~~Tour~~ ~~with~~ ~~Sample Scripts~~</H1>		Making a Perfect Crystal</H1>
	<DIV>		<DIV>

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	<!--Table of Child-Links-->		<!--Table of Child-Links-->

	== Making a Perfect Crystal ==
	Many solid materials have a periodic crystal structure.<ref>Glass is a counter-example, which is noncrystalline. We call it an amorphous material. Sometimes people consider it as supercooled liquid instead of a true solid, because, like a liquid, glass can flow under shear stress, although at very slow rate.</ref>		Many solid materials have a periodic crystal structure.<ref>Glass is a counter-example, which is noncrystalline. We call it an amorphous material. Sometimes people consider it as supercooled liquid instead of a true solid, because, like a liquid, glass can flow under shear stress, although at very slow rate.</ref>
	For example, copper and aluminum have the face-centered-cubic (FCC) structure, while molybdenum and tungsten have the body-centered-cubic (BCC) structure under ambient conditions. The periodic arrangement of atoms simplifies the process of setting up		For example, copper and aluminum have the face-centered-cubic (FCC) structure, while molybdenum and tungsten have the body-centered-cubic (BCC) structure under ambient conditions. The periodic arrangement of atoms simplifies the process of setting up

Kwkang: /* Zinc Sulphide (ZnS) */

2008-02-12T22:29:16Z

Zinc Sulphide (ZnS)

@@ Line 198: / Line 198: @@
 ZnS is a two component material and has two lattice structures (zinc-blende and Wurtzite). Through the following example script, we will learn how to use MD++ to generate multi-component material in zinc-blende strucutre or Wurtzite structure.
-  $ bin/md_gpp scripts/example05a-ZnS.script
+  $ bin/md_gpp scripts/Examples/example06a-ZnS.script
-Here is the content of the '''example05a-ZnS.script''' ﬁle.
+Here is the content of the '''example06a-ZnS.script''' ﬁle, which will creat a Zinc-blende structure of ZnS.
 <pre>
 # -*-shell-script-*-
@@ Line 229: / Line 229: @@
 openwin alloccolors rotate saverot refreshnnlist eval plot
 sleep quit
 </pre>
 </gallery>