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- W2318707511 abstract "We report ab initio molecular dynamics simulations of the preparation of $mathrm{C}{mathrm{N}}_{x}$, BCN, and SiBCN materials formed by energetic-ion-assisted deposition techniques. We focus on the formation of ${mathrm{N}}_{2}$ molecules during liquid-quench simulations and investigate how density, temperature, and quench rate affect the number of ${mathrm{N}}_{2}$ molecules formed in the network. We find that higher material density and shorter cooling times lead to reduced ${mathrm{N}}_{2}$ formation and thus higher nitrogen incorporation into the structure. These results suggest a modification of common physical vapor deposition techniques to enhance N content in materials such as $mathrm{C}{mathrm{N}}_{x}$." @default.
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- W2318707511 date "2005-08-15" @default.
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- W2318707511 title "<i>Ab initio</i>simulations of nitrogen evolution in quenched<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>C</mml:mi><mml:msub><mml:mi mathvariant=normal>N</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>and SiBCN amorphous materials" @default.
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- W2318707511 doi "https://doi.org/10.1103/physrevb.72.054204" @default.
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