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@ -36,11 +36,11 @@ pair_coeff * * ../potentials/ffield.comb3 O Cu N C O
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>comb</I> computes the second-generation variable charge COMB
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(Charge-Optimized Many-Body) potential. Style <I>comb3</I> computes
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the third-generation COMB potential. These COMB potentials are
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described in <A HREF = "#COMB1">(COMB1)</A> and <A HREF = "#COMB2">(COMB2)</A>. Briefly,
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the total energy <I>E<sub>T</sub></I> of a system of atoms is given by
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<P>Style <I>comb</I> computes the second-generation variable charge COMB
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(Charge-Optimized Many-Body) potential. Style <I>comb3</I> computes the
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third-generation COMB potential. These COMB potentials are described
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in <A HREF = "#COMB">(COMB)</A> and <A HREF = "#COMB3">(COMB3)</A>. Briefly, the total energy
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<I>E<sub>T</sub></I> of a system of atoms is given by
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</P>
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<CENTER><IMG SRC = "Eqs/pair_comb1.jpg">
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</CENTER>
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@ -55,22 +55,22 @@ atoms <I>i</I> and <I>j</I>,
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<I>E<sup>barr</sup></I> is a charge barrier function, and
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<I>E<sup>corr</sup></I> are angular correction terms.
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</P>
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<P>The COMB potentials (styles <I>comb</I> and <I>comb3</I>) are variable
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charge potentials. The equilibrium
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charge on each atom is calculated by the electronegativity
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equalization (QEq) method. See <A HREF = "#Rick">Rick</A> for further details.
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This is implemented by the <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command,
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which should normally be specified in the input script when running a
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model with the COMB potential. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
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command has options that determine how often charge equilibration is
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performed, its convergence criterion, and which atoms are included in
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the calculation.
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<P>The COMB potentials (styles <I>comb</I> and <I>comb3</I>) are variable charge
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potentials. The equilibrium charge on each atom is calculated by the
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electronegativity equalization (QEq) method. See <A HREF = "#Rick">Rick</A> for
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further details. This is implemented by the <A HREF = "fix_qeq_comb.html">fix
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qeq/comb</A> command, which should normally be
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specified in the input script when running a model with the COMB
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potential. The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command has options
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that determine how often charge equilibration is performed, its
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convergence criterion, and which atoms are included in the
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calculation.
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</P>
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<P>Only a single pair_coeff command is used with the <I>comb</I> and <I>comb3</I>
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styles which specifies the COMB potential file with parameters for
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all needed elements. These are mapped to LAMMPS atom types by
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specifying N additional arguments after the potential file in the
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pair_coeff command, where N is the number of LAMMPS atom types.
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<P>Only a single pair_coeff command is used with the <I>comb</I> and <I>comb3</I>
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styles which specifies the COMB potential file with parameters for all
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needed elements. These are mapped to LAMMPS atom types by specifying
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N additional arguments after the potential file in the pair_coeff
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command, where N is the number of LAMMPS atom types.
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</P>
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<P>For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
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HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
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@ -89,27 +89,25 @@ This can be used when a <I>comb</I> potential is used as part of the
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<I>hybrid</I> pair style. The NULL values are placeholders for atom types
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that will be used with other potentials.
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</P>
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<P>For style <I>comb</I>, the provided potential file <I>ffield.comb</I> contains
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all currently-available 2nd generation COMB parameterizations:
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for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals.
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For style <I>comb3</I>, the potential file <I>ffield.comb3</I> contains all
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currently-available 3rd generation COMB paramterizations:
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O, Cu, N, C, H, Ti and Zn.
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The status of the optimization of the compounds, for example
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Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
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<P>For style <I>comb</I>, the provided potential file <I>ffield.comb</I> contains
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all currently-available 2nd generation COMB parameterizations: for Si,
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Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals. For style
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<I>comb3</I>, the potential file <I>ffield.comb3</I> contains all
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currently-available 3rd generation COMB paramterizations: O, Cu, N, C,
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H, Ti and Zn. The status of the optimization of the compounds, for
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example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
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following table:
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</P>
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<CENTER><IMG SRC = "Eqs/pair_comb2.jpg">
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</CENTER>
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<P>For style <I>comb3</I>, in addition to ffield.comb3, a special
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parameter file, <I>lib.comb3</I>,
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that is exclusively used for C/O/H systems, will be automatically
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loaded if carbon atom is detected in LAMMPS input structure.
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Keyword <I>polar</I> indicates whether the force field includes the atomic
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polarization. Since the equilibration of the polarization has not
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yet been implemented, it can only set polar_off at present.
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<P>For style <I>comb3</I>, in addition to ffield.comb3, a special parameter
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file, <I>lib.comb3</I>, that is exclusively used for C/O/H systems, will be
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automatically loaded if carbon atom is detected in LAMMPS input
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structure. Keyword <I>polar</I> indicates whether the force field includes
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the atomic polarization. Since the equilibration of the polarization
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has not yet been implemented, it can only set polar_off at present.
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</P>
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<P>IMPORTANT NOTE: You can not use potential file <I>ffield.comb</I> with
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<P>IMPORTANT NOTE: You can not use potential file <I>ffield.comb</I> with
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style <I>comb3</I>, nor file <I>ffield.comb3</I> with style <I>comb</I>.
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</P>
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<HR>
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@ -182,13 +180,13 @@ doesn't use "metal" units.
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</P>
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<HR>
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<A NAME = "COMB1"></A>
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<A NAME = "COMB"></A>
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<P><B>(COMB1)</B> S. R. Phillpot and S. B. Sinnott, Science 325, 1634-1635 (2009)
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<P><B>(COMB)</B> S. R. Phillpot and S. B. Sinnott, Science 325, 1634-1635 (2009)
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</P>
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<A NAME = "COMB2"></A>
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<A NAME = "COMB3"></A>
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<P><B>(COMB2)</B> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
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<P><B>(COMB3)</B> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
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Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R,
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in press (DOI: 10.1016/j.mser.2013.07.001)
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</P>
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@ -29,11 +29,11 @@ pair_coeff * * ../potentials/ffield.comb3 O Cu N C O :pre
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[Description:]
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Style {comb} computes the second-generation variable charge COMB
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(Charge-Optimized Many-Body) potential. Style {comb3} computes
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the third-generation COMB potential. These COMB potentials are
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described in "(COMB1)"_#COMB1 and "(COMB2)"_#COMB2. Briefly,
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the total energy {E<sub>T</sub>} of a system of atoms is given by
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Style {comb} computes the second-generation variable charge COMB
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(Charge-Optimized Many-Body) potential. Style {comb3} computes the
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third-generation COMB potential. These COMB potentials are described
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in "(COMB)"_#COMB and "(COMB3)"_#COMB3. Briefly, the total energy
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{E<sub>T</sub>} of a system of atoms is given by
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:c,image(Eqs/pair_comb1.jpg)
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@ -48,22 +48,22 @@ atoms {i} and {j},
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{E<sup>barr</sup>} is a charge barrier function, and
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{E<sup>corr</sup>} are angular correction terms.
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The COMB potentials (styles {comb} and {comb3}) are variable
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charge potentials. The equilibrium
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charge on each atom is calculated by the electronegativity
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equalization (QEq) method. See "Rick"_#Rick for further details.
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This is implemented by the "fix qeq/comb"_fix_qeq_comb.html command,
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which should normally be specified in the input script when running a
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model with the COMB potential. The "fix qeq/comb"_fix_qeq_comb.html
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command has options that determine how often charge equilibration is
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performed, its convergence criterion, and which atoms are included in
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the calculation.
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The COMB potentials (styles {comb} and {comb3}) are variable charge
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potentials. The equilibrium charge on each atom is calculated by the
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electronegativity equalization (QEq) method. See "Rick"_#Rick for
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further details. This is implemented by the "fix
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qeq/comb"_fix_qeq_comb.html command, which should normally be
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specified in the input script when running a model with the COMB
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potential. The "fix qeq/comb"_fix_qeq_comb.html command has options
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that determine how often charge equilibration is performed, its
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convergence criterion, and which atoms are included in the
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calculation.
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Only a single pair_coeff command is used with the {comb} and {comb3}
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styles which specifies the COMB potential file with parameters for
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all needed elements. These are mapped to LAMMPS atom types by
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specifying N additional arguments after the potential file in the
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pair_coeff command, where N is the number of LAMMPS atom types.
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Only a single pair_coeff command is used with the {comb} and {comb3}
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styles which specifies the COMB potential file with parameters for all
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needed elements. These are mapped to LAMMPS atom types by specifying
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N additional arguments after the potential file in the pair_coeff
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command, where N is the number of LAMMPS atom types.
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For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
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HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
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@ -82,27 +82,25 @@ This can be used when a {comb} potential is used as part of the
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{hybrid} pair style. The NULL values are placeholders for atom types
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that will be used with other potentials.
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For style {comb}, the provided potential file {ffield.comb} contains
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all currently-available 2nd generation COMB parameterizations:
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for Si, Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals.
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For style {comb3}, the potential file {ffield.comb3} contains all
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currently-available 3rd generation COMB paramterizations:
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O, Cu, N, C, H, Ti and Zn.
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The status of the optimization of the compounds, for example
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Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
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For style {comb}, the provided potential file {ffield.comb} contains
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all currently-available 2nd generation COMB parameterizations: for Si,
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Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals. For style
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{comb3}, the potential file {ffield.comb3} contains all
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currently-available 3rd generation COMB paramterizations: O, Cu, N, C,
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H, Ti and Zn. The status of the optimization of the compounds, for
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example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
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following table:
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:c,image(Eqs/pair_comb2.jpg)
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For style {comb3}, in addition to ffield.comb3, a special
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parameter file, {lib.comb3},
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that is exclusively used for C/O/H systems, will be automatically
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loaded if carbon atom is detected in LAMMPS input structure.
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Keyword {polar} indicates whether the force field includes the atomic
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polarization. Since the equilibration of the polarization has not
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yet been implemented, it can only set polar_off at present.
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For style {comb3}, in addition to ffield.comb3, a special parameter
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file, {lib.comb3}, that is exclusively used for C/O/H systems, will be
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automatically loaded if carbon atom is detected in LAMMPS input
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structure. Keyword {polar} indicates whether the force field includes
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the atomic polarization. Since the equilibration of the polarization
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has not yet been implemented, it can only set polar_off at present.
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IMPORTANT NOTE: You can not use potential file {ffield.comb} with
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IMPORTANT NOTE: You can not use potential file {ffield.comb} with
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style {comb3}, nor file {ffield.comb3} with style {comb}.
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:line
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@ -175,11 +173,11 @@ doesn't use "metal" units.
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:line
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:link(COMB1)
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[(COMB1)] S. R. Phillpot and S. B. Sinnott, Science 325, 1634-1635 (2009)
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:link(COMB)
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[(COMB)] S. R. Phillpot and S. B. Sinnott, Science 325, 1634-1635 (2009)
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:link(COMB2)
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[(COMB2)] T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
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:link(COMB3)
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[(COMB3)] T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
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Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R,
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in press (DOI: 10.1016/j.mser.2013.07.001)
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