QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: karma on November 29, 2017, 15:57
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How do we create nanowire from bulk with tetragonal structure ....do i need convert the lattice to simple cubic fractional and then create the nanowire or keep the setting as cartesian in lattice parameters and change it to simple cublic before creating the nanowire
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You need to have any cubic cell (SC, BCC or FCC), and the safest way to make the transformation is to use the "Bulk Tools -> Supercell" tool in the Builder. There you can choose another lattice type and transform to that.
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thank u for ur reply ....i have tried the transformation to fcc and bcc from a tetragonal structure (no options for sc) using bulk tool >>supercell.... the transformation has resulted in a unit cell with a=c & b ...due to which i was unable to transform it into nanowires
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also is there a way to form nanowire with two phases of the same material
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Do you mean as an interface between to materials, or some sort of mixture?
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Yes it would be a mixture as I want to vary the percentage of the phases and then create the nanowire....I have tried using generic plugin but was not sure if it was the correct method....also the transformation of the bulk from one lattice to another using supercell matrix transformation ... from tetragonal to fcc or bcc to create nanowires was not possible as the cell was still not cubic after which changing the lattice parameter to cubic although resulted in me being able to use the nanowire plugin ....it still did not yeild the desired result
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However I first want to create nanowires with a single phase and having tetragonal structure for the bulk
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The nanowrite plugin requires cubic symmetry of the configuration, and if you follow the procedure above, VNL will convert your structure to cubic symmetry. It should not change your crystal structure, simply represent it in a way which obeys cubic symmetry.