First Principles Phase Stability (FPPS) Files
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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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Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations
(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
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 ... -
MoS2-MoTe2
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
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- ... -
CaCO3-MgCO3 and CdCO3-MgCO3
(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
(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
(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) ... -
Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots
(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: ... -
Ta Melting Point Calculation by Small-cell Coexistence Method
(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
(2014-08-11) -
Li-Ni-Mn-Co-Ti-O Voltage Profile
(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
(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, ... -
Electronic structures of long periodic stacking order structures in Mg: A first-principles study
(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 ... -
Elemental vacancy diffusion for fcc and hcp structures
(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 ... -
ZrSiO4-HfSiO4
(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 ... -
Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
(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 ... -
TiO2: On the possibility of ferromagnetism
(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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