(fdc15203) · Commits · 郑智淋 / lammps

doc/Eqs/pair_tersoff_zbl.jpg

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		\documentclass[12pt]{article}

		\begin{document}

		\begin{eqnarray*}
		E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\
		V_{ij} & = & (1 - f_F(r_{ij})) V^{ZBL}_{ij} + f_F(r_{ij}) V^{Tersoff}_{ij} \\
		f_F(r_{ij}) & = & \frac{1}{1 + e^{-A_F(r_{ij} - r_C)}}\\
		\\
		\\
		V^{ZBL}_{ij} & = & \frac{1}{4\pi\epsilon_0} \frac{Z_1 Z_2 \,e^2}{r_{ij}} \phi(r_{ij}/a) \\
		a & = & \frac{0.8854\,a_0}{Z_{1}^{0.23} + Z_{2}^{0.23}}\\
		\phi(x) & = & 0.1818e^{-3.2x} + 0.5099e^{-0.9423x} + 0.2802e^{-0.4029x} + 0.02817e^{-0.2016x}\\
		\\
		\\
		V^{Tersoff}_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) \right] \\
		f_C(r) & = & \left\{ \begin{array} {r@{\quad:\quad}l}
		1 & r < R - D \\
		\frac{1}{2} - \frac{1}{2} \sin \left( \frac{\pi}{2} \frac{r-R}{D} \right) &
		R-D < r < R + D \\
		0 & r > R + D
		\end{array} \right. \\
		f_R(r) & = & A \exp (-\lambda_1 r) \\
		f_A(r) & = & -B \exp (-\lambda_2 r) \\
		b_{ij} & = & \left( 1 + \beta^n {\zeta_{ij}}^n \right)^{-\frac{1}{2n}} \\
		\zeta_{ij} & = & \sum_{k \neq i,j} f_C(r_{ik}) g(\theta_{ijk})
		\exp \left[ {\lambda_3}^3 (r_{ij} - r_{ik})^m \right] \\
		g(\theta) & = & \gamma_{ijk} \left( 1 + \frac{c^2}{d^2} -
		\frac{c^2}{\left[ d^2 +
		(\cos \theta - \cos \theta_0)^2\right]} \right)
		\end{eqnarray*}

		\end{document}

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		@@ -373,7 +373,7 @@ full description:
		<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_peri_pmb.html">peri/pmb</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
		<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
		</TD></TR></TABLE></DIV>

		<P>These are pair styles contributed by users, which can be used if

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		@@ -532,6 +532,7 @@ full description:
		"sw"_pair_sw.html,
		"table"_pair_table.html,
		"tersoff"_pair_tersoff.html,
		"tersoff/zbl"_pair_tersoff_zbl.html,
		"yukawa"_pair_yukawa.html :tb(c=4,ea=c)

		These are pair styles contributed by users, which can be used if

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		@@ -96,7 +96,7 @@ the pair_style command, and coefficients specified by the associated
		<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
		<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
		<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
		<LI><A HREF = "pair_dpd.html">pair_style dipole/cut</A> - point dipoles with cutoff
		<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A> - point dipoles with cutoff
		<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
		<LI><A HREF = "pair_eam.html">pair_style eam</A> - embedded atom method (EAM)
		<LI><A HREF = "pair_eam.html">pair_style eam/opt</A> - optimized version of EAM
		@@ -135,6 +135,7 @@ the pair_style command, and coefficients specified by the associated
		<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
		<LI><A HREF = "pair_table.html">pair_style table</A> - tabulated pair potential
		<LI><A HREF = "pair_tersoff.html">pair_style tersoff</A> - Tersoff 3-body potential
		<LI><A HREF = "pair_tersoff.html">pair_style tersoff/zbl</A> - Tersoff/ZBL 3-body potential
		<LI><A HREF = "pair_yukawa.html">pair_style yukawa</A> - Yukawa potential
		</UL>
		<P>There are also additional pair styles submitted by users which are