Now showing items 21-40 of 106

    • Al Melting Point Calculation Using SLUSCHI 

      Hong, Qi-Jun; van de Walle, Axel
      We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in Ultra-Small Coexistence with Hovering Interfaces).
    • Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes 

      Fellinger, Michael R.; Trinkle, Dallas R.; Hector Jr., Louis G. (2016-04-20)
      Density functional theory calculates the effects of substitutional Al, B, Cu, Mn, Si solutes, and octahedral interstitial C and N solutes on the lattice parameter and elastic stiffness coefficients of bcc Fe at 0 K. We ...
    • Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations 

      Sun, Ruoshi; van de Walle, Axel (2016-04-07)
      {111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo ...
    • 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 ...
    • Al-Mg COST 507 Thermochemical database for light metal alloys 

      Ansara, I; Dinsdale, AT; Rand, MH (1998-07)
      Bearing in mind the alloy categories defined by industrial partners at the beginning of the Action, a matrix was drawn up to define the binary systems forming the building blocks for the evaluation of higher-order systems. ...
    • MoS2-MoTe2 

      Burton, Benjamin P; Singh, Arunima
      A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least ...
    • NaCl-KCl 

      Burton, Bejnamin P.; van de Walle, Axel
      First principles phase diagram calculations were performed for the system NaCl-KCl. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with- ...
    • Al-Cu Symmetric/Asymmetric Tilt Grain Boundary Dataset 

      Tschopp, Mark A.; Coleman, Shawn P.; McDowell, David L.
      Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with in-plane grain boundary translations and an atom deletion criterion. The following ...
    • Interaction Between Oxygen Interstitials and Deformation Twins in alpha-Titanium 

      Joost, William J.; Ankem, Sreeramamurthy; Kuklja, Maija M.
      These data files provide input/output VASP and LAMMPS data along with spreadsheets containing data used to produce graphs in our above-reference article. The article abstract is: Twinning is an important deformation mechanism ...
    • Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization 

      Trautt, Zachary; Becker, Chandler; Tavazza, Francesca (2014-12-08)
      The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ...
    • CaCO3-MgCO3 and CdCO3-MgCO3 

      Burton, Bejnamin P. (2014-11-20)
      Planewave pseudopotential calculations of supercell total energies were used as bases for firstprinciples calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...
    • First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN 

      Burton, Bejnamin P.; van de Walle, Axel; kattner, Ursula (2014-11-20)
      First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ...
    • A thermodynamic assessment of the Ni-Al-B system 

      Campbell, CE; Kattner, UR (2014-11-20)
      The thermodynamics of the Ni-Al-B system are assessed based on available literature data. Both the Ni-B and Al-B systems were revised to treat B as an interstitial element in a face-centered cubic structure, rather than ...
    • 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) ...
    • Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results 

      Barzilai, Shmuel; Tavazza, Francesca; Levine, Lyle E. (2014-09-26)
      Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ...
    • Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots 

      Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane (2014-09-18)
      See entry at for Angsten T et al (2014) Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ...
    • 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 ...
    • Np incorporation into metal organic frameworks 

      Saha, Saumitra; Becker, Udo (2014-08-11)
    • Li-Ni-Mn-Co-Ti-O Voltage Profile 

      Markus, Isaac M; Asta, Mark (2014-08-11)
      The performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo1-2x)O2 were investigated using density functional theory calculations. Examining the structural and electronic ...
    • GeTe-PbTe PbS-PbTe PbSe-PbS PbTe-PbSe PbTe-SnTe SnTe-GeTe mixing and coherency strain energies 

      Doak, Jeff W.; Wolverton, C. (2012-10-15)
      Nanostructures formed by phase separation improve the thermoelectric figure of merit in lead chalcogenide semiconductor alloys, with coherent nanostructures giving larger improvements than incoherent nanostructures. However, ...