• 제목/요약/키워드: the principles of calculation

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Orthorhombic-NiSi/Si (010) 구조의 Pd 치환 연구: 제 1 원리 계산 (Study of Pd substitution in orthorhombic-NiSi/Si (010) structure: First principles calculation)

  • 김대희;김대현;서화일;김영철
    • 반도체디스플레이기술학회지
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    • 제7권4호
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    • pp.41-44
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    • 2008
  • NiSi is less stable than the previously-used $CoSi_2$ at high temperature. Some noble metals, such as Pd and Pt, have been added to NiSi to improve its thermal stability. We employed a first principles calculation to understand the Pd segregation at the interface. An orthorhombic structure of NiSi was used to construct an orthorhombic-NiSi/Si (010). Lattice parameters along a- and c-axes in orthorhombic-NiSi were matched with those of Si for epitaxy contact. The optimized $1\times4\times1$ orthorhombic-NiSi (010) and $1\times2\times1$ Si (010) superstructures were put together to construct the orthorhombic-NiSi/Si (010), and the superstructure was relieved in calculation to minimize its total free energy. The optimized interface thickness of the superstructure was $1.59\AA$. Pd atom was substituted in Ni and Si sites located near interface. Both Ni and Si sites located at the interface were favorable for Pd substitution.

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Tetragonal-Ni1-xMxSi/Si (001) (M = Co, Pd, Pt) 구조연구 : 제 1 원리계산 (Structural Study of Tetragonal-Ni1-xMxSi/Si (001) (M = Co, Pd, Pt): First Principles Calculation)

  • 김대희;서화일;김영철
    • 대한금속재료학회지
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    • 제46권12호
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    • pp.830-834
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    • 2008
  • NiSi is currently being employed in 45 nm CMOS devices as a contact material. We employed a first principles calculation to understand the movements of atoms when Co, Pd, and Pt were added to tetragonal-NiSi on Si (001). The Ni atoms in the tetragonal-NiSi/Si (001) favored away from the original positions along positive c-direction in a systematic way during the energy minimization. Two different Ni sites were identified at the interface and the bulk, respectively. The Ni site at the interface farther away from the interface was more favorable for Pd and Pt substitution. Co, however, prafered the bulk site to the interface site, unlike Pd and Pt.

산대셈과 수판셈 (Counting Rods and Abacus)

  • 허민
    • 한국수학사학회지
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    • 제18권1호
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    • pp.49-66
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    • 2005
  • 과거에 계산 도구의 주종을 이루었던 수판과 산대의 역사를 간략하게 알아본다. 그리고 산대셈과 수판셈의 원리와 방법을 곱셈과 나눗셈을 중심으로 구체적인 예를 통해 소개하고 비교한다. 이를 통해 수판셈의 원리는 산대셈으로부터 전승되었음을 확인하고, 수판의 교육적 가치를 모색한다.

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IV족 천이금속 질화물과 bcc Fe간 계면 에너지의 제일원리 연구 (A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron)

  • 정순효;정우상;변지영
    • 한국재료학회지
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    • 제16권8호
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    • pp.473-478
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    • 2006
  • The coherent interface energies and misfit strain energies of Fe/XN (X=Ti, Zr, Hf) systems were calculated by first principles method. The interface energies in Fe/TiN, Fe/ZrN and Fe/HfN systems were 0.343, 0.114, and 0.030 $J/m^2$, respectively. Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond(DLP/NNBB) model. It was found that the dependence of interface energy on the type of nitride was closely related to changes of the bond energies between Fe, X and N atoms before and after formation of the Fe/XN interfaces. The misfit strain energies in Fe/TiN, Fe/ZrN, and Fe/HfN systems were 0.239, 1.229, and 0.955 eV per 16 atoms(Fe; 8 atoms and XN; 8 atoms). More misfit strain energy was generated as the difference of lattice parameters between the bulk Fe and the bulk XNs increased.

A First-principles Study on Magnetism of $Fe_2 /Ir_4$(001) Superlattice

  • Kim, Jae Il;Lee, In Gee
    • Journal of Magnetics
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    • 제6권3호
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    • pp.80-82
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    • 2001
  • We have investigated magnetism of $Fe_2 /Ir_4$(001) superlattice in terms of a first-principles calculation by using an all-electron full-potential linearized augmented plane-wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two magnetic states, the ferromagnetic (FM) and antiferromagnetic (AFM) coupled states between the Fe layers. It was found that the FM state was energetically more stable than the AFM one by 0.166 eV. Calculated magnetic moments of the Fe layers were, in absolute values, 2.45$\mu_B$ and 2.30 $\mu_B$for the FM and AFM states, respectively. We also found that the Ir layers had very small magnetic moments less than 0.1 $\mu_B$ for both magnetic states. In all the magnetic states, the subinterface Ir layers were coupled antiferromagnetically to the interface Ir layers, while the interface Ir layers were always coupled frerromagnetically to the interface Fe layers. These results contradicted to recent experimental reports of magnetically "dead"Fe layers in Fe/Ir superlattices for which the Fe layer thickness was less than two atomic layers. We attributed that the experimentally observed "dead"Fe layers were due to possible interdiffusion between Ir and Fe layers.en Ir and Fe layers.

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단순 가스터빈 사이클 과도 성능해석 (Unsteady Performance Analysis of a Simple Shaft Gas Turbine Cycle)

  • 김수용
    • 연구논문집
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    • 통권30호
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    • pp.5-13
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    • 2000
  • The computation scheme of simulating gas turbine transient behavior was developed. The basic principles of this scheme and main input data required are described. Calculation results are presented in terms of whole operating regime of the cycle. The influence of main initial parameters such as starting engine power, moment of inertia of the rotor, fuel supplying schedule etc. on performance characteristics of has turbine during transient operation is studied In addition, bleeding air influence on transient behavior was also considered For validation of the developed code, comparison of present calculation with that of measurement data of the experimental data for the range of operating period studied.

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