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  • Burton, Benjamin P.; Cockayne, Eric (2013-04-08)
    The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ...
  • Dogan, O.; Gao, M.; Hu, R.X.; King, P.; Widom, M. (2013-03-29)
    Sulfur poisoning of PdCu membrane alloys has promoted new alloy development that requires quantitative understanding of the thermodynamics of the Pd–Cu–S system. This study attempts to develop a self-consistent thermodynamic ...
  • Shinagawa, Kazuya; Chinen, Hibiki; Omori, Toshihiro; Oikawa, Katsunari; Ohnuma, Ikuo; Ishida, Kiyohito; Kainuma, Ryosuke (2014-09-29)
    Experimental investigation and thermodynamic evaluation of the CoeTa binary phase diagram was carried out. Equilibrium compositions obtained in two-phase alloys and diffusion couples were measured by electron probe ...
  • Chen, T.F.; Gaune-Escard, M.; Gong, W.P.; Jin, ZhanPeng; Wu, Y. (2013-03-29)
    The thermodynamic properties and phase diagram of the RbBr–TbBr3 system were analyzed by means of the CALPHAD method in this work. Thermodynamic models were defined in order to describe the Gibbs energies of the individual ...
  • Herzig, Christian; Willecke, Ralf; Vieregge, Klaus (2013-07-03)
    Bulk Self-Diffusion was measure in alpha-Titanium single crystals between 776 and 1132 K using the radiotracer Ti44 and ion beam sputtering for profile sectioning.
  • Burke, J.; Ramachandran, T. R. (2014-01-20)
    Values of the self-diffusivity of pure aluminum in the temperature range 130∮ to 200° have been determined by measuring the rate of annealing of prismatic and faulted dislocation loops in thin foils of quenched 99.999 pct ...
  • Hagel, W. C. (2013-07-08)
  • Du, Yong; Li, Kai; Liu, Shuhong; Sha, C. (2013-04-01)
    The Si–Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data ...
  • Burton, Benjamin P.; Demers, Steve; van de Walle, Axel (2013-04-08)
    The cluster-expansion method was used to perform first principles phase diagram calculations for the wurtzite-structure quasibinary systems (SiC)1-X(AlN)X, (SiC)1-X (GaN)X and (SiC)1-X(InN)X; and to model variations of ...
  • Demond, F. J.; Kalbitzer, S.; Mannsperger, H.; Damjantschitsch, H. (2014-02-10)
    By using ion implantation for preparation and p, γ-reactions for analysis of 30Si profiles the Si self-diffusion has been studied in the temperature range of 830–1200°C. The results reveal unambiguously that the diffusion ...
  • Chen, X.P.; Pavlu, J.; Rogl, P.; Vrest, J. (2013-03-29)
    The Ta–V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas ...
  • Wu, Henry H.; Trinkle, Dallas R. (2013-05-28)
    We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ...
  • Yang, Kesong; Huang, Baibiao; Whangbo, Myung-Hwan; Dai, Ying (2013-04-08)
    To see if ferromagnetism can occur in C-doped anatase TiO2, we performed first-principles calculations for a number of C-doped structures in which C atoms substitute O atoms. Our study shows that each C has spin-polarized ...
  • Rothman, S. J.; Peterson, N. L.; Nowick, L. J.; Robinson, L. C. (2014-02-16)
  • Wu, C.; Su, X.; Liu, D.; Wang, Xinming; Wang, Jianhua; Li, Z.; Peng, H. (2013-04-01)
    Experimental investigation followed by thermodynamic assessment of the V–Zn system was carried out in the present study. A series of V–Zn alloys annealed at various temperatures were examined using scanning electron ...
  • Chang, Keke; Du, Y.; Sun, W.H.; Xu, Honghui; Zhou, L.C. (2013-03-28)
    The V–Zn system was investigated by a combination of CALPHAD modeling with key experiments and first-principles calculations. Based on a critical literature review, one diffusion couple and nine alloys were designed to ...
  • ZrO-X 
    Burton, Benjamin; Axel van de Walle; Harold T. Stokes (2013-04-08)
  • Burton, Benjamin; Chaín, Pablo; Pavon, Esperanza; Alba, Maria, D.; Cota, Agustín (2013-05-09)
    ZrSiO4 and HfSiO4 are of considerable interest because of their low thermal expansions, thermal conductivities, and the optical properties of HfSiO4. In addition, silicate phases of both are studied as model radioactive ...