First Principles Phase Stability (FPPS) Files

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First Principles Phase Stability (FPPS) Files

 

Images, input and output source files, and reference data for first-principles calculations to provide access to calculations for reuse and extension as well as accelerate research.

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Other online first-principles calculation resources include:

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Recent Submissions

  • 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 ...
  • 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 ...
  • 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- ...
  • 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 ...
  • 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 ...
  • 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) ...
  • Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane (2014-09-18)
    See entry at http://hdl.handle.net/11256/76 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: ...
  • 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 ...
  • Saha, Saumitra; Becker, Udo (2014-08-11)
  • 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 ...
  • 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, ...
  • Wang, William Yi; Shang, Shun Li; Wang, Yi; Darling, Kristopher A.; Kecskes, Laszlo J; Mathaudhu, Suveen N.; Hui, Xi Dong; Liu, Zi-Kui (2014-08-08)
    Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present ...
  • Angsten, Thomas; Mayeshiba, Tam; Wu, Henry; Morgan, Dane (2014-08-08)
    This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ...
  • Manga, Venkateswara R; Trinkle, Dallas R.; Bellon, Pascal (2014-08-01)
  • 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 ...
  • 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 ...
  • Morgan, Dane (2013-05-06)
    Migration energy for HCP gold, self-diffusion.
  • 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 ...

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