EAMInteractionType.hpp

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 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef TYPES_EAMINTERACTIONTYPE_HPP
#define TYPES_EAMINTERACTIONTYPE_HPP
 
#include "types/NonBondedInteractionType.hpp"
 
namespace OpenMD {
  /**
   * @class EAMInteractionType
   *
   * EAMInteractionType is one of the basic metallic interactions for
   * representing the bonding in metallic solids. The basic functional
   * form has a non-pairwise density functional and a pair potential
   *
   * \f[ V = \sum_{i} F_i \left[\rho_i\right] + \sum_{i,j} \phi_{ij}(r_{ij}) \f]
   *
   * where the functional depends on a radially-decaying electron density,
   *
   * \f[ \rho_i = \sum_{j \neq i} \rho_{j}(r_{ij})  \f]
   */
 
  enum EAMiType { eamitTabulated, eamitZhou, eamitOxides };
 
  class EAMInteractionType : public NonBondedInteractionType {
  public:
    EAMInteractionType(RealType re, RealType alpha, RealType beta, RealType A,
                       RealType B, RealType kappa, RealType lambda) {
      interactionType_ = eamitZhou;
      setEAMZhou();
      re_     = re;
      alpha_  = alpha;
      beta_   = beta;
      A_      = A;
      B_      = B;
      kappa_  = kappa;
      lambda_ = lambda;
    }
 
    EAMInteractionType(RealType re, RealType alpha, RealType A, RealType Ci,
                       RealType Cj) {
      interactionType_ = eamitOxides;
      setEAMOxides();
      re_    = re;
      alpha_ = alpha;
      A_     = A;
      Ci_    = Ci;
      Cj_    = Cj;
    }
 
    int getNr() { return nr_; }
    RealType getDr() { return dr_; }
    RealType getRcut() { return rcut_; }
    std::vector<RealType> getPhi() { return phi_; }
    RealType getRe() { return re_; }
    RealType getA() { return A_; }
    RealType getB() { return B_; }
    RealType getAlpha() { return alpha_; }
    RealType getBeta() { return beta_; }
    RealType getKappa() { return kappa_; }
    RealType getLambda() { return lambda_; }
    EAMiType getInteractionType() { return interactionType_; }
    RealType getCi() { return Ci_; }
    RealType getCj() { return Cj_; }
 
  private:
    // This first set is for parameters read from DYNAMO 86 setfl files:
    int nr_;
    RealType dr_;
    RealType rcut_;
    std::vector<RealType> phi_;  // phi(r)
    // This set is for parameters for the parameterization of EAM described in:
    // Acta mater 49, 4005 (2001), and X. W. Zhou, R. A. Johnson, and
    // H. N. G. Wadley, Phys. Rev. B, 69, 144113 (2004).
    RealType re_;
    RealType alpha_;
    RealType beta_;
    RealType A_;
    RealType B_;
    RealType kappa_;
    RealType lambda_;
    // Extra parameters to support oxide potentials:
    RealType Ci_;
    RealType Cj_;
    EAMiType interactionType_;
  };
}  // namespace OpenMD
 
#endif