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  • Ndebele (South Africa)  (4)
  • 1
    Online Resource
    Online Resource
    Modeling thermodynamic properties of Ni, Sn, Al and Cu nanosolids
    Old City Publishing, Inc ; 2022
    In:  High Temperatures-High Pressures Vol. 51, No. 5 ( 2022), p. 403-418
    Details
    In: High Temperatures-High Pressures, Old City Publishing, Inc, Vol. 51, No. 5 ( 2022), p. 403-418
    Abstract: Surface atoms and dangling bonds on the surface affect the thermodynamic properties. A thermodynamical model, based on cohesive energy is presented to discuss the melting properties of materials at nanoscale. The model is used to realize the effect of size and shape on melting temperature Tmn, melting entropy Smn and enthalpy Hmn of Ni, Sn, Al and Cu metallic nanoparticles. The variation in Tmn, Smn and Hmn are examined for nanowire, film, spherical, regular tetrahedral, hexahedral and octahedral shaped nanoparticles. It is reported that Tmn, Smn and Hmn decrease with decreasing the size of the nanoparticles and smaller the particle size, greater are the size and shape effects and when size is less than 10 nm, it has been predicted that on decreasing size, Tmn, Smn and Hmn reduce appreciably. Also, at the same size, more the shape of nanoparticles departs from that of the sphere, smaller is the Smn and Hmn of nanoparticles and its changes are less for nanowire shape and more for regular tetrahedral shape. Our theoretical results are compared with the available experimental or simulation data. Results predicted by our model are in good agreement with experimental observations.
    Type of Medium: Online Resource
    ISSN: 1472-3441
    URL: Article
    DOI: 10.32908/hthp.v51.1263
    Language: Ndebele (South Africa)
    Publisher: Old City Publishing, Inc
    Publication Date: 2022
    detail.hit.zdb_id: 2022638-X
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  • 2
    Online Resource
    Online Resource
    A first principle studies of structural, electronic, elastic and thermophysical properties of HfN
    Old City Publishing, Inc ; 2022
    In:  High Temperatures-High Pressures Vol. 51, No. 2 ( 2022), p. 129-143
    Details
    In: High Temperatures-High Pressures, Old City Publishing, Inc, Vol. 51, No. 2 ( 2022), p. 129-143
    Abstract: In the present paper the structural, electronic, elastic and thermophysical properties of HfN have been explored by density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of HfN from zinc blende cubic structure(B3) to the simple cubic (B1) structure have been reported considering the hybrid exchange correlation (PBE) practical approach and in agreement with experimental data. The elastic properties is investigated in most stable structure of HfN. Our estimated values of poission ratio and pugh ratio confirm the metallic nature of HfN. The electronic properties which include band structure (BS), density of states (DOS), electron density and fermi surface of HfN are well studied and confirm its metallic nature. Moreover the thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume have been studied at high temperature and high pressures for the first time. The thermophysical properties ensures the Debye T3 law and Dulong Petit limit of HfN at high temperatures and high pressures.
    Type of Medium: Online Resource
    ISSN: 1472-3441
    URL: Article
    DOI: 10.32908/hthp.v51.1137
    Language: Ndebele (South Africa)
    Publisher: Old City Publishing, Inc
    Publication Date: 2022
    detail.hit.zdb_id: 2022638-X
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  • 3
    Online Resource
    Online Resource
    First-principle study of mechanical, optical and thermophysical properties of NiTiSn
    Old City Publishing, Inc ; 2022
    In:  High Temperatures-High Pressures Vol. 51, No. 4 ( 2022), p. 277-293
    Details
    In: High Temperatures-High Pressures, Old City Publishing, Inc, Vol. 51, No. 4 ( 2022), p. 277-293
    Abstract: In present work we have studied half-Heusler compound NiTiSn in perspective of optical, mechanical and thermophysical properties at high temperature and high pressure using density functional theory. We have calculated various dielectric properties viz absorption coefficients, optical conductivity, optical reflectivity and electron energy loss. We have also found high refractive index n(0) ≈ 5 of NiTiSn indicating highly denser medium for low energy waves. The calculated absorption coefficient and optical conductivity are in agreement with the experimental ones for optical device. The optical investigation of the compound shows high reflectivity in the UV region of the photon energy. The elastic properties are investigated in most stable structure of NiTiSn in order to ensure its mechanical applications. Our estimated values of Poisson ratio (n = 0.2735) and pughratio (B/G = 1.87) confirm the metallic nature of NiTiSn. Various thermophysical properties viz. Debye temperature, isothermal coefficients, heat capacity, entropy and volume have been studied at high temperature and high pressures which will upgrade its thermoelectric properties study. The thermophysical properties ensures the Debye T3 law and Dulong Petit limit of NiTiSn at high temperatures and high pressures.
    Type of Medium: Online Resource
    ISSN: 1472-3441
    URL: Article
    DOI: 10.32908/hthp.v51.1227
    Language: Ndebele (South Africa)
    Publisher: Old City Publishing, Inc
    Publication Date: 2022
    detail.hit.zdb_id: 2022638-X
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  • 4
    Online Resource
    Online Resource
    Modeling to determine the size dependence of Debye temperature in monometallic and bimetallic nanoalloys
    Old City Publishing, Inc ; 2022
    In:  High Temperatures-High Pressures Vol. 51, No. 3 ( 2022), p. 245-259
    Details
    In: High Temperatures-High Pressures, Old City Publishing, Inc, Vol. 51, No. 3 ( 2022), p. 245-259
    Abstract: A simple unified model is used to study the variation in Debye temperature in monometallic and bimetallic nanoalloys. In the present study, a systematic investigation of variation in Debye temperature is done to analyze the impact of size, shape, composition and dimension in monometallic and bimetallic nanoalloys. It is found that Debye temperature in monometallic and bimetallic nanoalloys decreases with decrease in size of nanoalloy. Moreover, for nanoalloys of same size and composition, the Debye temperature varies with dimension too. Debye temperature of nanofilms is found more than that of nanowires and nanoparticles. Debye temperature is also found to vary with shape of the nanoalloy due to change in surface area to volume ratio with shape. The predicted model results are found in good agreement with the available experimental results which justifies the suitability of the present model.
    Type of Medium: Online Resource
    ISSN: 1472-3441
    URL: Article
    DOI: 10.32908/hthp.v51.1123
    Language: Ndebele (South Africa)
    Publisher: Old City Publishing, Inc
    Publication Date: 2022
    detail.hit.zdb_id: 2022638-X
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