Browsing Computational File Repository by Title
Now showing items 82-101 of 150
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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 ... -
Li–O Thermodynamic assessment
(2013-03-30)The Li–O system has been investigated by means of the CALPHAD approach. The phase equilibria and thermodynamic data of this system are critically reviewed and assessed. The liquid phase and two stable lithium oxides, Li2O ... -
Mg–Nd, Mg–Zn, and Mg–Nd–Zn Thermodynamic description on the miscibility gap
(2013-03-29)With the consideration of the existence of the metastable miscibility gaps, the thermodynamic parameters of the Mg-based solid solution have been assessed for the Mg–Zn and Mg–Nd systems. The new semi-empirical equation ... -
Mg–Si–Zn Experimental investigation and thermodynamic modeling
(2013-03-30)The isothermal section at 327 °C for the Mg–Si–Zn system has been determined by means of X-ray diffraction (XRD) and scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM/EDX). No ternary compound has ... -
Mn-Nb-Si Thermodynamic assessment
(2013-03-29)Based on the experimental isothermal sections at 800, 1000, 1700 and 1800 °C and the liquidus projections from both the literature and the present measurements, the ternary Nb–Si–Mo system is thermodynamically assessed ... -
Mn-Ni-Si
(2013-04-01)The Mn–Ni–Si system has been investigated via thermodynamic modeling coupled with key experiments. The isothermal section at 1000 °C of the Mn–Ni–Si system was determined by means of XRD and SEM/EDX. Based on the critically ... -
Mobility Database Pb(S,Te) System
The mobility and thermodynamics of the Pb(S,Te) have been assessed using a diffusion couple. -
Modeling of Fe–W phase diagram using first principles and phonons calculations
In the present work, new descriptions of the thermodynamic properties of the Fe–W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing ... -
A Modified Embedded Atom Method Potential for the Titanium-Oxygen System
(2014-07-15)These data files correspond to our publication listed above. The files included here are: 1) LAMMPS and VASP input files describing the structures specified in the article. 2) LAMMPS and VASP output files describing the ... -
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 ... -
Na-Doped Pb(S,Se,Te) CALPHAD Assessment
(2018-08-02)The PbX (X=S,Se,Te) system has been thermodynamically assessed. The individual binaries of the PbX system have been assessed using a two-sublattice model to describe the intrinsic carriers of the system. The 2SL model has ... -
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- ... -
NaCl–KCl: The role of excess vibrational entropy
(2013-04-08)First principles phase diagram calculations were performed for the system NaCl–KCl. Plane-wave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with ... -
NaNbO3–KNbO3: Can spinodal decomposition generate relaxor ferroelectricity?
(2013-04-08)First principles based phase diagram calculations were performed for the system (1−X) NaNbO3–(X) KNbO3. Plane wave pseudopotential calculations of formation energies were used as a basis for fitting a cluster expansion ... -
Ni-Pb-Sb Experimental investigation and thermodynamic prediction
(2013-04-01)The phase diagram of the ternary Ni–Pb–Sb system was investigated experimentally by differential scanning calorimetry (DSC) and scanning electron microscopy (SEM) with energy dispersive spectrometry (EDS) methods, and ... -
NIST Ni-based diffusion mobility database
The NIST Ni-based diffusion mobility database was originally constructed for the fcc phase of the Ni–Al–Co–Cr–Hf–Mo–Re–Ta–Ti–W system. Diffusion data in various constituent binary systems were assessed to establish a ... -
Np incorporation into metal organic frameworks
(2014-08-11) -
An optimized diffusion database for the disordered and ordered bcc phases in the binary Fe–Ti system
An assessed mobility database for the disordered A2-bcc and ordered bcc-B2 phases in the binary Fe–Ti system has been constructed using the model of Helander and Ågren [T. Helander, J. Ågren, A phenomenological treatment ... -
PbTiO3: Dipole moment of a Pb-O vacancy pair
(2013-04-08)The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ... -
Pd–S Thermodynamic modeling
(2013-03-29)Sulfur poisoning of PdCu membrane alloys has promoted new alloy development that requires quantitative understanding of the thermodynamics of the Pd–Cu–S system. This study attempts to develop a self-consistent thermodynamic ...