First Principles Phase Stability (FPPS) Files
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Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations
(20160407){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 ... 
TiX (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from firstprinciples 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 ... 
MoS2MoTe2
A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1X)$\cdot$MoS$_{2}$(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least ... 
NaClKCl
First principles phase diagram calculations were performed for the system NaClKCl. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ... 
CaCO3MgCO3 and CdCO3MgCO3
(20141120)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 wurtzitestructure systems AlNGaN, GaNInN, and AlNInN
(20141120)First principles phase diagram calculations were performed for the wurtzitestructure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ... 
TiO_X
(20140929)First principles based phase diagram calculations were performed for the hexagonal closest packed octahedralinterstitial 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
(20140918)See entry at http://hdl.handle.net/11256/76 for Angsten T et al (2014) Elemental vacancy diffusion database from highthroughput firstprinciples calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ... 
Ta Melting Point Calculation by Smallcell Coexistence Method
(20140816)We calculate the melting temperature of Tantalum, by employing the smallsize coexistence solidliquid coexistence method. Two pseudopotentials 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
(20140811) 
LiNiMnCoTiO Voltage Profile
(20140811)The performance enhancements associated with Ti substitution of Co in the layered cathode material Li1(NixMnxCo12x)O2 were investigated using density functional theory calculations. Examining the structural and electronic ... 
GeTePbTe PbSPbTe PbSePbS PbTePbSe PbTeSnTe SnTeGeTe mixing and coherency strain energies
(20121015)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 firstprinciples study
(20140808)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
(20140808)This work demonstrates how databases of diffusionrelated properties can be developed from highthroughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ... 
ZrSiO4HfSiO4
(20130509)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 ... 
TiOM interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
(20130528)We calculate firstprinciples interaction energies between substitutional solutes and oxygen interstitials in αtitanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ... 
TiO2: On the possibility of ferromagnetism
(20130408)To see if ferromagnetism can occur in Cdoped anatase TiO2, we performed firstprinciples calculations for a number of Cdoped structures in which C atoms substitute O atoms. Our study shows that each C has spinpolarized ...