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Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes
(20160420)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 ... 
AgAl Functional Description
(20130131)The energy expressions for GP zones in the Al–Ag binary system, including the εstate and the ηstate ones, are established by combining the essential Gibbs energy for the matrix alloy with the interfacial energy and the ... 
AgAuCu Atomic mobilities and diffusion characteristics
(20130401)CALPHAD kinetics has evolved to be a wellestablished discipline, which allows complex nonequilibrium processes to be fully explored. Such a success relies on the use of Redlich–Kister polynomials to describe atomic ... 
Ag–Cd and Ag–Sn diffusion and atomic mobilities
(20130708)Diffusion in Agbased solders is a practical topic that has attracted worldwide attention. With the available experimental data in the literature, the atomic mobilities of Ag, Cd and Sn in fcc Ag–Cd and Ag–Sn alloys are ... 
Ag–Zn diffusional mobilities
(20130330)Based on the available thermodynamic information and diffusion coefficient data of the Ag–Zn binary system, the atomic mobilities of Ag and Zn in facecentred cubic (fcc) Ag–Zn alloys have been assessed as a function of ... 
Al Melting Point Calculation Using SLUSCHI
We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in UltraSmall Coexistence with Hovering Interfaces). 
AlCrNi Thermodynamic ReAssessment of the Ternary System
(20130131)A reassessment of the ternary system A1CrNi following Dupin's thesis work using a single Gibbs energy function for the gamma and gamma prime phases is presented taking into account new experimental liquidus temperatures. ... 
AlCrTi Assessment of diffusion mobility for the bcc phase
(20130401)Experimental diffusion data in the literature were critically assessed to develop the diffusion mobility for the bcc phase of the Ti–Al–Cr system by means of a DICTRAtype (Diffusion Controlled Transformation) diffusion ... 
AlCrTi–V Thermodynamic assessment of the ordered B2 phase
(20130329)Thermodynamic assessment of the ordered B2 phase in the quaternary Ti–V–Cr–Al system is carried out. A set of selfconsistent thermodynamic parameters is presented. A twosublattice model (Al,Cr,Ti,V )0.5: (Al,Cr,Ti,V )0.5 ... 
AlCu Symmetric/Asymmetric Tilt Grain Boundary Dataset
Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with inplane grain boundary translations and an atom deletion criterion. The following ... 
AlCuFe Interdiffusivities and atomic mobilities
(20130401)Using solid/solid diffusion couples and the electron probe microanalysis (EPMA) technique, the interdiffusion coefficients in fcc Cu–Al–Fe alloys at 1273 K were determined by means of Whittle and Green’s method. Based on ... 
AlCuY Thermodynamic description
(20130401)Phase equilibria in the ternary Al–Cu–Y system have been analyzed by coupling the CALPHAD method and firstprinciples calculations, and a complete thermodynamic description was obtained. The thermodynamic descriptions of ... 
AlFe Thermodynamic Assessment
(20130328)The Al–Fe system is important for many alloys and the new interest in iron aluminides makes it necessary to improve the modeling of the different ordered forms on the bodycentered cubic lattice in this system. This has ... 
AlLiZn Thermodynamic description
(20130329)The Al–Li–Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al2Li3 and Al4Li9 in the Al–Li ... 
AlMg COST 507 Thermochemical database for light metal alloys
(199807)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 higherorder systems. ... 
Al_Cr_Ni Diffusion Mobilities in Gamma Prime and B2
(20130211)This work presents the assessment of the diffusion mobilities in both the γ′ (Ni3AlL12) and B2 (NiAl) phases in the Ni–Al–Cr system utilizing the phenomenological model developed by Helander and Ågren. Available experimental ... 
Alkali metals thermodynamic assessments of six binary systems
(20130330)Among the phase diagrams of six binary systems composed of alkali metals, Sodium (Na), Potassium (K), Rubidium (Rb) and Cesium (Cs), three of them, those of the Cs–K, Cs–Rb and K–Rb systems, indicate a complete range of ... 
AlN–GaN; GaN–InN; AlN–InN
(20130131)First principles phase diagram calculations were performed for the wurtzitestructure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. 
Al–Pt Firstprinciples calculations and thermodynamic modeling
(20130329)Thermodynamic description of the Al–Pt binary system is modeled by combining firstprinciples calculations with the CALPHAD method. The foursublattice and twosublattice compound energy formalisms are used to model the ... 
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 ...