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		<title>Finding Volumes of Cubic Unit Cells</title>
		<link>http://www.partiallyderivative.com/2009/11/finding-volumes-of-cubic-unit-cells/</link>
		<comments>http://www.partiallyderivative.com/2009/11/finding-volumes-of-cubic-unit-cells/#comments</comments>
		<pubDate>Thu, 19 Nov 2009 19:59:37 +0000</pubDate>
		<dc:creator>Chris</dc:creator>
				<category><![CDATA[Education]]></category>
		<category><![CDATA[chemistry]]></category>
		<category><![CDATA[geometry]]></category>
		<category><![CDATA[unit cell]]></category>

		<guid isPermaLink="false">http://blog.alittlebitta.com/?p=47</guid>
		<description><![CDATA[In chemistry, the unit cell of a crystalline solid is the basic building block of that crystal. A crystal lattice is formed by stacking these unit cells three-dimensionally. Perhaps the most basic unit cell is the cubic unit cell—so named because it is, in fact, shaped like a cube. The cubic unit cell comes in [...]]]></description>
			<content:encoded><![CDATA[<p>In chemistry, the unit cell of  a crystalline solid is the basic building block of that crystal. A crystal lattice is formed by stacking these unit cells three-dimensionally. Perhaps the most basic unit cell is the cubic unit cell—so named because it is, in fact, shaped like a cube. The cubic unit cell comes in three flavors: simple, body-centered, and face-centered.</p>
<p>Finding the volume of a cubic unit cell is easy if you are given <img src='http://s.wordpress.com/latex.php?latex=l&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='l' title='l' class='latex' />, the edge length: <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%20l%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = l^3' title='V = l^3' class='latex' />. It is also relatively easy if given the density and mass of the element: <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%20%5Cfrac%7B%5Ctext%7Bmass%7D%7D%7B%5Ctext%7Bdensity%7D%7D&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = \frac{\text{mass}}{\text{density}}' title='V = \frac{\text{mass}}{\text{density}}' class='latex' />.</p>
<p>What if, however, you are only given the element&#8217;s atomic radius? We will use geometry to derive a formula for the volume of a cubic unit cell in each of the three varieties.</p>
<h3>Simple Cubic Unit Cells</h3>
<p>A simple (sometimes called primitive) cubic unit cell has atoms at each of the eight corners. The locations of the atoms are called <em>lattice points</em>.</p>
<p style="text-align: center;"><a href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/A.png"><img class="aligncenter" title="Click to view larger" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/A.png" alt="A simple cubic unit cell with lattice points marked" /></a></p>
<p>Let&#8217;s focus on just one of the faces of a <a title="Wikipedia: Polonium" href="http://en.wikipedia.org/wiki/Polonium">polonium</a> unit cell:<br />
<a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/B.png"><img class="alignleft" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/B.png" alt="One face of a simple cubic unit cell, with Polonium atoms marked" width="209" height="200" /></a></p>
<p>You should note that only part of each atom is drawn in a solid line—this is to indicate that only part of each atom is contained in a given unit cell. For corner lattice points, this portion is 1/8th.</p>
<p style="clear: both">From the picture, we can see that the length of each edge is determined by the radii of two Polonium atoms. Thus <img src='http://s.wordpress.com/latex.php?latex=l%20%3D%202r&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='l = 2r' title='l = 2r' class='latex' /> and <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%20%282r%29%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = (2r)^3' title='V = (2r)^3' class='latex' />.</p>
<p>For polonium, whose atomic radius is 168 pm, <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%203.79%20%5Ctimes%2010%5E7%20%5Ctext%7Bpm%7D%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = 3.79 \times 10^7 \text{pm}^3' title='V = 3.79 \times 10^7 \text{pm}^3' class='latex' />.</p>
<h3>Body-centered Cubic Unit Cells</h3>
<p>A body-centered cubic unit cell has a lattice point in the middle of the cell, as well as at each corner:</p>
<p style="text-align: center;"><a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/C.png"><img class="aligncenter" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/C.png" alt="A body-centered cubic cell with lattice points marked" width="232" height="200" /></a></p>
<p>Of note in the above picture is that the atom identified in purple is situated directly in the middle of the cell, at the intersection of the cube&#8217;s <a title="Wolfram MathWorld: Space Diagonal" href="http://mathworld.wolfram.com/SpaceDiagonal.html">body diagonals</a>.</p>
<p><a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/2009/11/cubic_unit_cells/large/D.png"><img class="alignright" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/D.png" alt="One face of a body-centered cubic unit cell, with Molybdenum atoms marked" width="244" height="200" /></a></p>
<p>The technique used to solve the problem in the case of a simple cubic unit cell won&#8217;t work here, because the edge length is not an easily recognizable multiple of the radius of each atom. That is, if we look at one of the cell&#8217;s faces, we see there is a gap of unknown size between the two corner atoms (<a title="Wikipedia: Molybdenum" href="http://en.wikipedia.org/wiki/Molybdenum">molybdenum</a> in this case).</p>
<p style="clear: both">What we would like to do is determine the length of the edge; we do this by relating the body diagonal, the <a title="Wolfram MathWorld: Face Diagonal" href="http://mathworld.wolfram.com/FaceDiagonal.html">face diagonal</a>, and the edge length via the <a title="Wikipedia: Pythagorean theorem" href="http://en.wikipedia.org/wiki/Pythagorean_theorem">Pythagorean theorem</a>.</p>
<p style="text-align: center;"><a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/E.png"><img class="aligncenter" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/E.png" alt="A body-centered cubic cell with face- and body-diagonals marked" /></a></p>
<p>Let <img src='http://s.wordpress.com/latex.php?latex=b_d&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='b_d' title='b_d' class='latex' /> be the length of the body diagonal. Since there are two corner atoms each with width <img src='http://s.wordpress.com/latex.php?latex=r&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='r' title='r' class='latex' /> and one atom in the center with width <img src='http://s.wordpress.com/latex.php?latex=2r&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='2r' title='2r' class='latex' />, we can see that <img src='http://s.wordpress.com/latex.php?latex=b_d%20%3D%204r&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='b_d = 4r' title='b_d = 4r' class='latex' />.</p>
<p>Let <img src='http://s.wordpress.com/latex.php?latex=f_d&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='f_d' title='f_d' class='latex' /> be the length of the face diagonal. By the Pythagorean theorem, <img src='http://s.wordpress.com/latex.php?latex=f_d%5E2%20%3D%20l%5E2%20%2B%20l%5E2&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='f_d^2 = l^2 + l^2' title='f_d^2 = l^2 + l^2' class='latex' />.</p>
<p>Applying the Pythagorean theorem to the triangle formed by the body diagonal, the face diagonal, and one of the edges gives <img src='http://s.wordpress.com/latex.php?latex=b_d%5E2%20%3D%20f_d%5E2%20%2B%20l%5E2%20%5CLeftrightarrow%2016r%5E2%20%3D%203l%5E2&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='b_d^2 = f_d^2 + l^2 \Leftrightarrow 16r^2 = 3l^2' title='b_d^2 = f_d^2 + l^2 \Leftrightarrow 16r^2 = 3l^2' class='latex' />. Hence <img src='http://s.wordpress.com/latex.php?latex=l%20%3D%20%5Cfrac%7B4r%7D%7B%5Csqrt%7B3%7D%7D&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='l = \frac{4r}{\sqrt{3}}' title='l = \frac{4r}{\sqrt{3}}' class='latex' /> and <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%20%28%5Cfrac%7B4r%7D%7B%5Csqrt%7B3%7D%7D%29%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = (\frac{4r}{\sqrt{3}})^3' title='V = (\frac{4r}{\sqrt{3}})^3' class='latex' />.</p>
<p>For molybdenum, whose atomic radius is 139 pm, <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%203.31%20%5Ctimes%2010%5E7%20%5Ctext%7Bpm%7D%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = 3.31 \times 10^7 \text{pm}^3' title='V = 3.31 \times 10^7 \text{pm}^3' class='latex' />.</p>
<h3>Face-centered Cubic Unit Cells</h3>
<p>A face-centered cubic cell has lattice points in the center of each face as well as at each corner. It does not have a lattice point in the center of the cell:</p>
<p><a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/F.png"><img class="alignleft" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/F.png" alt="A face-centered cubic cell with lattice points marked" /></a></p>
<p>In the picture, the blue circles are corner lattice points, while the purple circles are face lattice points. The dashed purple circles are those lattice points obscured by other faces.</p>
<p style="clear: both">Looking at one of the faces, we can see that, unlike in a body-centered unit cell, the three <a title="Wikipedia: Nickel" href="http://en.wikipedia.org/wiki/Nickel">nickel</a> atoms touch along the face diagonal:</p>
<p style="text-align: center;"><a title="Click to view larger" href="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/large/G.png"><img class="aligncenter" src="http://www.partiallyderivative.com/wordpress/wp-content/uploads/2009/11/cubic_unit_cells/small/G.png" alt="One face of a face-centered cubic unit cell, with Nickel atoms marked and the face diagonal noted" width="231" height="200" /></a></p>
<p>Thus the calculation in this case is actually fairly straightforward: <img src='http://s.wordpress.com/latex.php?latex=f_d%5E2%20%3D%20%284r%29%5E2%20%3D%202l%5E2&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='f_d^2 = (4r)^2 = 2l^2' title='f_d^2 = (4r)^2 = 2l^2' class='latex' />. Hence, <img src='http://s.wordpress.com/latex.php?latex=l%20%3D%20%5Csqrt%7B8%7Dr&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='l = \sqrt{8}r' title='l = \sqrt{8}r' class='latex' /> and <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%20%28%5Csqrt%7B8%7Dr%29%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = (\sqrt{8}r)^3' title='V = (\sqrt{8}r)^3' class='latex' />.</p>
<p>For nickel, whose atomic radius is 124 pm, <img src='http://s.wordpress.com/latex.php?latex=V%20%3D%204.31%20%5Ctimes%2010%5E7%20%5Ctext%7Bpm%7D%5E3&#038;bg=ffffff&#038;fg=000000&#038;s=0' alt='V = 4.31 \times 10^7 \text{pm}^3' title='V = 4.31 \times 10^7 \text{pm}^3' class='latex' />.</p>
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