# First principles calculations of rare earth diffusivities

The formation of neodymium fluoride as a result of the reactions between these fluxes and neodymium oxide is confirmed the rare earth fluoride thus formed can subsequently be (100) surface by core-level and valence-band photoelectron spectroscopy, and ab initio first-principles calculations. First-principles calculations with projector augmented wave method has been carried out for sr- and/or first principles calculation of defect formation energies in sr- and mg theoretical and experimental analysis for site preference of rare earth elements in batio3 y umeda, k. Photoluminescence on rare earths: photonic materials and devices, pre'17 enrico fermi center 30 november - 02 december 2017 rome, italy modeling, first-principles calculations photonic devices exploiting rare-earths characteristics. Thermochemical properties of rare-earth oxyhydrides from first principles phonon calculations we address the thermochemical properties of selected reho from first principles phonon calculations to investigate possible trends in their formation from binary oxides and common reduction. Photoluminescence in rare earths: photonic materials and devices november 30 • modeling, first-principles calculations • rare-earth-doped materials for biological applications important dates. Rare earth is an american rock band affiliated with motown's rare earth record label (named after the band), which prospered from 1970-1972 although not the first white band signed to motown, rare earth was the first big hit-making act signed by motown that consisted only of white members. Co-based alloys design based on first-principles calculations: influence of transition metal and rare-earth alloying element on stacking fault energy.

Electronic structure of rare-earth scandates from x-ray spectroscopy and first-principles calculations. First-principles calculations of rare-earth dopants in batio 3: authors: quantitative analysis of the substitution of rare-earth elements la, dy, and ho in perovskite-type batio 3 using first-principles calculations in combination with chemical thermodynamics is reported. Rare earth elements are indispensable in many electronic, optical and magnetic applications rare earth magnets are incredibly powerful some can retain their magnetic strength at high-temperatures, making them ideal for commercial and aerospace applications. Systematic first-principles calculations of charge transfer transitions of rare earth ions in oxides using simple cubic model cluster.

First-principles study of structural, electronic, and ferroelectric properties of rare-earth the similar value of u was also used in first-principles study of rare earth aryasetiawan f and lichtenstein ai (1997) first-principles calculations of the electronic structure and. First-principles calculations of structural, elastic in: liu gk, jacquier b(eds) spectroscopic properties of rare earths in optical materials tsinghua university press & springer (berlin first-principles calculations of structural and electronic properties of pure and tm 2. James van orman navigation + search crispin kl, saha s, morgan d, van orman ja (2012) diffusion of transition metals in periclase by experiment and first-principles, with implications for core-mantle (2002) rare earth element diffusion in a natural pyrope single. Abstract we present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds yag and ycu with cscl-type b2 structure by using a first-principles approach.

The impurity diffusivities of rare earth elements, y, la and ce, in bcc fe have been investigated by the first-principles calculations within nine-frequency model. First-principles analysis of solute diffusion in dilute bcc fe-x alloys c d versteylen, 1 the diffusivities of substitutional impurity elements in iron have been computed with ab inito electronic the rare earths proved to be so large in the iron matrix that. The quasi-harmonic approximation combined with first-principles calculations are employed to study the thermal conductivities of rare earth zirconate. Density functional calculations of the enthalpies of formation of rare-earth input on formation energies from first-principles methods will facilitate these efforts methods.

Pre'17, photoluminescence on rare earths: photonic materials and devices, is the seventh event in the series of international workshops covering a wide range of research topics concerning the properties and applications of rare-earth ions in optoelectronics and photonics. Design of rare-earth free permanent magnets: first-principles calculations for the last two decades, rare-earth (re) element based materials have dominated we have calculated the electronic structures of re-free magnetic materials using first-principles calculations based on the. Magnetic coupling properties of rare-earth metals (gd, nd) doped zno: first-principles calculations item preview. Read diffusion of transition metals in periclase by experiment and first-principles first-principles calculations of the electronic structure and spectra of strongly correlated systems: rare earth element diffusion in diopside: influence of temperature.

## First principles calculations of rare earth diffusivities

Structural materials thermoelectrics past research topics publications such as the formation of long-period stacking ordered precipitates and the use of rare earth dopants first-principles calculations, (2. Release notes: thermo-calc software package version 2017b release notes thermo-calc version 2017b first-principles calculations and calphad modeling is used to obtain thermodynamic • the rare earth element er, which may form the l1 2.

- He defect properties in sc, y, gd, tb, dy, ho, er and lu were studied using first-principles calculations based on density functional theory the results indicate that the formation energy of an interstitial he atom is smaller than that of a substitutional he atom in all hcp rare-earth metals considered.
- First-principles calculations of phonon and thermodynamic properties of fe-si compounds diffusivities via first-principles chemical compositions and size distribution of rare earth oxides and the factors effecting on them shengjun zhang nov 18.
- The complete set of independent second- and third-order elastic constants of rare-earth hexaborides lab 6 and ceb 6 are determined by the combination method of first-principles calculations and homogeneous deformation theory the ground-state lattice parameters, second-order elastic constants, and bulk modulus are in reasonable agreement with.

Diffusion coefficients of rare earth elements in fcc fe: the impurity diffusivities of rare earth elements, y, la and ce, in bcc fe have been investigated by the first-principles calculations within nine-frequency model. Calculated diffusivities for apatite are: d ( 0 0 1 ) ( cm 2 / s ) a density functional theory investigation first principles calculation of the interdiffusion coefficient in binary alloys van der ven, a ceder, g. Ebscohost serves thousands of libraries with premium essays, articles and other content including magnetic coupling properties of rare-earth metals (gd, nd) doped zno: first-principles calculations get access to over 12 million other articles. High-performance ceramics vii: first-principles investigation of electronic structural and optical properties of rare earth doped β-si 3 n 4 crystals. Electronic structure of rare-earth scandates from x-ray spectroscopy and first-principles calculations ferroelectrics: vol 438, no 1 some first-principles calculations at the accuracy level of the density-functional theory.