Now showing items 23-29 of 29

    • Ta Melting Point Calculation by Small-cell Coexistence Method 

      Hong, Qijun; van de Walle, Axel (2014-08-16)
      We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...
    • Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change 

      Wu, Henry H. (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 ...
    • Ti-X (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from first-principles calculations 

      Xu, Weiwei; Shang, ShunLi; Zhou, Bi-Cheng; Wang, Yi; Liu, Xingjun; Wang, Cuiping; Liu, Zi-Kui
      Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients ...
    • TiO2: On the possibility of ferromagnetism 

      Yang, Kesong (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 ...
    • TiO_X 

      Burton, Bejnamin P.; van de Walle, Axel (2014-09-29)
      First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ...
    • ZrO-X 

      Burton, Benjamin (2013-04-08)
    • ZrSiO4-HfSiO4 

      Burton, Benjamin (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 ...