Search Results - "Puchala, Brian"

On the early stages of precipitation in dilute Mg–Nd alloys by Natarajan, Anirudh Raju, Solomon, Ellen L.S., Puchala, Brian, Marquis, Emmanuelle A., Van der Ven, Anton

“…We report on a first-principles and experimental study of precipitation in supersaturated solid solutions of Mg-rich Mg–Nd alloys. A cluster expansion…”
Get full text

Stable p-Type Conduction from Sb-Decorated Head-to-Head Basal Plane Inversion Domain Boundaries in ZnO Nanowires by Yankovich, Andrew B, Puchala, Brian, Wang, Fei, Seo, Jung-Hun, Morgan, Dane, Wang, Xudong, Ma, Zhenqiang, Kvit, Alex V, Voyles, Paul M

“…We report that Sb-decorated head-to-head (H–H) basal plane inversion domain boundaries (b-IDBs) lead to stable p-type conduction in Sb-doped ZnO nanowires…”
Get full text

Promoting and Enabling Reproducible Data Science Through a Reproducibility Challenge by Jing Liu, Jacob Carlson, Josh Pasek, Brian Puchala, Arvind Rao, H. V. Jagadish

Get full text

Ab initio energetics of charge compensating point defects: A case study on MgO by Lin, Shih-kang, Yeh, Chao-kuei, Puchala, Brian, Lee, Yueh-Lin, Morgan, Dane

“…► The calculation methods of DFT defect formation energy are critically assessed. ► The asymptotic condition for the potential shift in defective cells is…”
Get full text

Collecting and analyzing microstructures in three dimensions: A fully automated approach by Spowart, Jonathan E, Mullens, Herbert M, Puchala, Brian T

“…In the analysis that follows, a and b are the caliper diameters parallel to the x and y axes and c is the measured caliper diameter parallel to the z axis…”
Get full text

Dissolution enables dolomite crystal growth near ambient conditions by Kim, Joonsoo, Kimura, Yuki, Puchala, Brian, Yamazaki, Tomoya, Becker, Udo, Sun, Wenhao

“…Crystals grow in supersaturated solutions. A mysterious counterexample is dolomite CaMg(CO 3 ) 2 , a geologically abundant sedimentary mineral that does not…”
Get full text

CASM — A software package for first-principles based study of multicomponent crystalline solids by Puchala, Brian, Thomas, John C., Natarajan, Anirudh Raju, Goiri, Jon Gabriel, Behara, Sesha Sai, Kaufman, Jonas L., Van der Ven, Anton

“…CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical,…”
Get full text

Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs by Jacobsen, Heather, Puchala, Brian, Kuech, Thomas F., Morgan, Dane

“…The thermodynamics of Bi incorporation into bulk and epitaxial GaAs was studied using density functional theory (DFT) and anharmonic elasticity calculations…”
Get full text

Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys by DeWitt, Stephen, Solomon, Ellen L.S., Natarajan, Anirudh Raju, Araullo-Peters, Vicente, Rudraraju, Shiva, Aagesen, Larry K., Puchala, Brian, Marquis, Emmanuelle A., van der Ven, Anton, Thornton, Katsuyo, Allison, John E.

“…We report on a combined computational and experimental examination of coherent precipitation in a Mg-Nd alloy, a prototypical Mg-rare earth alloy…”
Get full text

CASM — A software package for first-principles based study of multicomponent crystalline solids by Puchala, Brian, Thomas, John C., Natarajan, Anirudh Raju, Goiri, Jon Gabriel, Behara, Sesha Sai, Kaufman, Jonas L., Van der Ven, Anton

“…CASM is a software package that enables first-principles based studies of crystalline materials. It has been designed to treat coupled chemical, mechanical,…”
Get full text

The Materials Commons: A Collaboration Platform and Information Repository for the Global Materials Community by Puchala, Brian, Tarcea, Glenn, Marquis, Emmanuelle. A., Hedstrom, Margaret, Jagadish, H. V., Allison, John E.

“…Accelerating the pace of materials discovery and development requires new approaches and means of collaborating and sharing information. To address this need,…”
Get full text

Distortion-stabilized ordered structures in A2BB’O7 mixed pyrochlores by Pilania, Ghanshyam, Puchala, Brian, Uberuaga, Blas P.

“…Abstract Pyrochlore oxides (A 2 B 2 O 7 ) are interesting for a number of technological applications, including radiation damage tolerance and as ionic…”
Get full text

Distortion-stabilized ordered structures in A2BB’O7 mixed pyrochlores by Pilania, Ghanshyam, Puchala, Brian, Uberuaga, Blas P.

“…Pyrochlore oxides (A 2 B 2 O 7 ) are interesting for a number of technological applications, including radiation damage tolerance and as ionic conductors…”
Get full text

Counterintuitive Reconstruction of the Polar O‑Terminated ZnO Surface with Zinc Vacancies and Hydrogen by Jacobs, Ryan, Zheng, Bing, Puchala, Brian, Voyles, Paul M, Yankovich, Andrew B, Morgan, Dane

“…Understanding the structure of ZnO surface reconstructions and their resultant properties is crucial to the rational design of ZnO-containing devices ranging…”
Get full text

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations by Teichert, Gregory H., Gunda, N.S. Harsha, Rudraraju, Shiva, Natarajan, Anirudh Raju, Puchala, Brian, Garikipati, Krishna, Van der Ven, Anton

“…•Free energies play a central role in many descriptions of the physics of solids.•Redlich-Kister polynomials can require high order terms to fit chemical…”
Get full text

Ti- and Zr-based metal-air batteries by Van der Ven, Anton, Puchala, Brian, Nagase, Takeshi

“…We propose a high-temperature, rechargeable metal-air battery that relies on Ti or Zr metal as the anode and the shuttling of oxygen anions between the cathode…”
Get full text

High-temperature stability of δ′-ZrO by Chen, Min-Hua, Puchala, Brian, Van der Ven, Anton

“…We investigate phase stability in the Zr–O system from first principles, focusing in particular on the finite temperature stability of the newly discovered…”
Get full text

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations by Teichert, Gregory H., Gunda, N. S. Harsha, Rudraraju, Shiva, Natarajan, Anirudh Raju, Puchala, Brian, Van der Ven, Anton, Garikipati, Krishna

“…Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs)…”
Get full text

Corrigendum to “Ab initio energetics of charge compensating point defects: A case study on MgO” [Comput. Mater. Sci. 73 (2013) 41–55] by Lin, Shih-kang, Yeh, Chao-kuei, Puchala, Brian, Lee, Yueh-Lin, Wu, Henry, Morgan, Dane

Get full text

Erratum: Atomistic modeling of As diffusion in ZnO [Phys. Rev. B 85 , 064106 (2012)] by Puchala, Brian, Morgan, Dane

Get full text