X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fd_tersoff.tex;h=ca235358238d6e8b3481b245131216a1605b4aa6;hp=92b421f45876c6ad9a364009353afa1e3c0b2d8d;hb=7fb9069b2ce11bdd32cc2489e98edd632263e944;hpb=a812d191e3b5f031b2227a3bbb40ec3b4be79b3a diff --git a/posic/thesis/d_tersoff.tex b/posic/thesis/d_tersoff.tex index 92b421f..ca23535 100644 --- a/posic/thesis/d_tersoff.tex +++ b/posic/thesis/d_tersoff.tex @@ -3,7 +3,7 @@ \section{Form of the Tersoff potential and its derivative} -The Tersoff potential \cite{tersoff_m} is of the form +The Tersoff potential~\cite{tersoff_m} is of the form \begin{eqnarray} E & = & \sum_i E_i = \frac{1}{2} \sum_{i \ne j} V_{ij} \textrm{ ,} \\ V_{ij} & = & f_C(r_{ij}) [ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) ] \textrm{ .} @@ -32,7 +32,7 @@ f_C(r_{ij}) = \left\{ 0, & r_{ij} > S_{ij} \end{array} \right. \end{equation} -with $\theta_{ijk}$ being the bond angle between bonds $ij$ and $ik$ as shown in Figure \ref{img:tersoff_angle}.\\ +with $\theta_{ijk}$ being the bond angle between bonds $ij$ and $ik$ as shown in Figure~\ref{img:tersoff_angle}.\\ \\ For a three body potential, if $V_{ij}$ is not equal to $V_{ji}$, the derivative is of the form \begin{equation} @@ -149,7 +149,7 @@ The pair contributions are, thus, easily obtained. The contribution of the bond order term is given by: \begin{eqnarray} \nabla_{{\bf r}_j}\cos\theta_{ijk} &=& - \nabla_{{\bf r}_j}\Big(\frac{{\bf r}_{ij}{\bf }r_{ik}}{r_{ij}r_{ik}}\Big) + \nabla_{{\bf r}_j}\Big(\frac{{\bf r}_{ij}{\bf r}_{ik}}{r_{ij}r_{ik}}\Big) \nonumber \\ &=& \frac{1}{r_{ij}r_{ik}}{\bf r}_{ik} - \frac{\cos\theta_{ijk}}{r_{ij}^2}{\bf r}_{ij} @@ -185,7 +185,7 @@ Concerning $b_{ij}$, in addition to the angular term, the derivative of the cut- \subsection{Code realization} -The implementation of the force evaluation shown in the following is applied to the potential designed by Erhart and Albe \cite{albe_sic_pot}. +The implementation of the force evaluation shown in the following is applied to the potential designed by Erhart and Albe~\cite{albe_sic_pot}. There are slight differences compared to the original potential by Tersoff: \begin{itemize} \item Difference in sign of the attractive part. @@ -220,7 +220,7 @@ LOOP i \{ \item \item LOOP k \{ \begin{itemize} - \item set $ik$-depending values + \item set $ik$-dependent values \item calculate: $r_{ik}$, $r_{ik}^2$ \item IF $r_{ik} > S_{ik}$ THEN CONTINUE \item calculate: $\theta_{ijk}$, $\cos(\theta_{ijk})$,