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Volumn 79, Issue 13, 2009, Pages

Ultra-incompressible phases of tungsten dinitride predicted from first principles

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EID: 66149190816     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.132109     Document Type: Article
Times cited : (68)

References (37)
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    • Especially, for the P 63 /mmc and P-6m2 structures with very similar total energies, the cutoff energy of 1000 eV and the k -point sampling scheme, 15×15×5 and 15×15×10, were adopted to give convergence of the total energies better than 0.1 meV/f.u. The effect of k -point sampling on the total-energy calculations had been eliminated by the carefully additional check using very large k -point sets of 30×30×10 and 30×30×20. During the subsequent geometrical optimization, all forces on atoms were converged to less than 0.001 eV/ and the total stress tensor was reduced to the order of 0.001 GPa.
    • Especially, for the P 63 /mmc and P-6m2 structures with very similar total energies, the cutoff energy of 1000 eV and the k -point sampling scheme, 15×15×5 and 15×15×10, were adopted to give convergence of the total energies better than 0.1 meV/f.u. The effect of k -point sampling on the total-energy calculations had been eliminated by the carefully additional check using very large k -point sets of 30×30×10 and 30×30×20. During the subsequent geometrical optimization, all forces on atoms were converged to less than 0.001 eV/ and the total stress tensor was reduced to the order of 0.001 GPa.
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    • 10.1103/PhysRevB.75.172108
    • A. Simunek, Phys. Rev. B 75, 172108 (2007). In the hardness calculations for the two hexagonal phases, the atomic data rW =1.41, rN =0.88, ZW =6, and ZN =5 and the calculated bond lengths and equilibrium volumes within the GGA (Table 1) have been used. 10.1103/PhysRevB.75.172108
    • (2007) Phys. Rev. B , vol.75 , pp. 172108
    • Simunek, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.