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  • ...essary tools to perform the basic calculations to investigate the lattice parameter for MnBiNi and the cohesive energy determination have been shown in this pa ...ition card) defines the box size corresponding to the near equilibrium fcc lattice structure of one al atom:
    3 KB (363 words) - 21:09, 27 April 2017

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  • :a. Plot lattice parameter vs. KPOINT grid ...of the four (4) equations of state (EOS) used for deriving the equilibrium lattice constant, bulk modulus, and cohesive energy ''e.g.'' How does changing the
    7 KB (1,039 words) - 23:51, 27 March 2015
  • ...rimental values, we examine the structural and thermal behaviors of Ca. We calculate surface formation energies, stacking fault energies, coefficient of thermal
    6 KB (840 words) - 17:42, 8 April 2017
  • ...culate Energy-Lattice Parameter curve for MnBiNi |Calculate Energy-Lattice Parameter curve for MnBiNi ]]
    9 KB (1,281 words) - 19:15, 8 April 2017
  • ...akes the data for the energy values corresponding to the different lattice parameter for Al such as: Finally you get the Energy~lattice parameter curve as given below:
    4 KB (390 words) - 17:47, 8 April 2017
  • ...led). Also, one can set the total number of simulation steps via the NSTEP parameter. Each simulation time step corresponds to 10-9 real time seconds. Therefore call FORCE ! Calculate interaction forces
    29 KB (4,405 words) - 18:49, 23 March 2015
  • ** This tutorial calculates the cohesive energy and lattice parameter for aluminum (downloaded from the [http://www.ctcms.nist.gov/potentials/ NI ...torial shows how to calculate the cohesive energy as a function of lattice parameter for aluminum.
    4 KB (597 words) - 19:45, 15 April 2020
  • processor grid, periodicity, and lattice. lattice fcc 1.0 (cr)
    48 KB (7,079 words) - 21:00, 7 April 2019
  • ...perform the basic calculations to investigate the ground state fcc lattice parameter for Al, the cohesive energy and the bulk modulus determination have been sh ...ce parameters. Also a binary file that can produce the equilibrium lattice parameter, cohesive energy, and bulk modulus, is attached.
    5 KB (545 words) - 18:17, 8 April 2017
  • ...atoms, such that to keep the interaction of periodic defects minimized. To calculate the interstitial energy subtract energy per atom of Bulk Aluminum ('''<math For a binary AB alloy, the number of calculations increases as one needs to calculate the interstitial formation energy for Element A in Matrix B and Element B i
    13 KB (792 words) - 14:17, 30 October 2012
  • ...led). Also, one can set the total number of simulation steps via the NSTEP parameter. Each simulation time step corresponds to 10-9 real time seconds. Therefore call FORCE ! Calculate interaction forces
    31 KB (4,695 words) - 19:52, 3 June 2011
  • This page gives the tools necessary to calculate the elastic constants of fcc crystal structures using VASP density function ...unds through first principles calculation. The python script presented can calculate elastic constants of any cubic crystal with modification to crystal structu
    10 KB (1,568 words) - 18:21, 14 March 2016
  • To calculate surface formation energy using density functional theory one should do a hi ...optimal value for your calculation. By default it will be set to the ENMAX parameter of the pseudo-potential file POTCAR.
    13 KB (2,046 words) - 18:22, 14 March 2016
  • The script calculates cohesive energy, lattice constant, bulk modulus, equilibrium volume, elastic constants (c11,c12,c44) * Beginning lattice parameter
    26 KB (4,109 words) - 21:57, 30 May 2013
  • ...resented here will evaluate the potential space on the bounds set for each parameter of the Modified Embedded Atom Method potential. %calculate alpha
    10 KB (1,426 words) - 21:58, 30 May 2013
  • %calculate alpha clear parameter
    9 KB (1,186 words) - 21:59, 30 May 2013
  • ...tional theory (DFT) would be used to calculate several parameters (lattice parameter, cohesive energy, bulk modulus, elastic modulus), and therefore provide the
    6 KB (750 words) - 21:53, 30 July 2014
  • #Purpose: Calculate material properties of fcc system # Default lattice parameter
    25 KB (4,090 words) - 18:19, 4 August 2014
  • %calculate alpha goal(2) = 4.05; % Lattice parameter
    6 KB (823 words) - 18:19, 4 August 2014
  • %calculate alpha clear parameter
    7 KB (964 words) - 18:21, 4 August 2014
  • ...tional theory (DFT) would be used to calculate several parameters (lattice parameter, cohesive energy, bulk modulus, elastic modulus), and therefore provide the
    6 KB (724 words) - 16:22, 30 November 2012

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