Role of short- and long-range ordering on diffusion in Ni-Al alloys

A simple local expression for the prefactor in transition state theory

(2019) S. Kadkhodaei et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys

(2018) Hai-Jin Lu et al.   ACTA MATERIALIA

Recursive alloy Hamiltonian construction and its application to the Ni-Al-Cr system

(2018) Jon Gabriel Goiri et al.   ACTA MATERIALIA

First-Principles Statistical Mechanics of Multicomponent Crystals

(2018) A. Van der Ven et al.   Annual Review of Materials Research

Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach

(2017) Dallas R. Trinkle   PHILOSOPHICAL MAGAZINE

Exact Model of Vacancy-Mediated Solute Transport in Magnesium

(2017) Ravi Agarwal et al.   PHYSICAL REVIEW LETTERS

Narrowing the Gap between Theoretical and Practical Capacities in Li-Ion Layered Oxide Cathode Materials

(2017) Maxwell D. Radin et al.   Advanced Energy Materials

On the early stages of precipitation in dilute Mg–Nd alloys

(2016) Anirudh Raju Natarajan et al.   ACTA MATERIALIA

Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids

(2015) Anna A. Belak et al.   PHYSICAL REVIEW B

Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co

(2014) Hong Ding et al.   ACTA MATERIALIA

Atomistic modeling of the order–disorder phase transformation in the Ni 2 Cr model alloy

(2014) L. Barnard et al.   ACTA MATERIALIA

A first-principles study of self-diffusion coefficients of fcc Ni

(2014) Chelsey Z. Hargather et al.   COMPUTATIONAL MATERIALS SCIENCE

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles

(2014) John C. Thomas et al.   PHYSICAL REVIEW B

A-Site Diffusion in La1 −xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

(2013) B. Puchala et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Thermodynamics of the Zr-O system from first-principles calculations

(2013) B. Puchala et al.   PHYSICAL REVIEW B

Understanding Li Diffusion in Li-Intercalation Compounds

(2012) Anton Van der Ven et al.   ACCOUNTS OF CHEMICAL RESEARCH

Multifunctional coating interlayers for thermal-barrier systems

(2012) T.M. Pollock et al.   MRS BULLETIN

First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

(2011) S. Ganeshan et al.   ACTA MATERIALIA

Oxygen diffusion in solid oxide fuel cell cathode and electrolyte materials: mechanistic insights from atomistic simulations

(2011) Alexander Chroneos et al.   Energy & Environmental Science

Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation

(2011) S. Choudhury et al.   JOURNAL OF NUCLEAR MATERIALS

First-principles study of competing mechanisms of nondilute Li diffusion in spinel LixTiS2

(2011) Jishnu Bhattacharya et al.   PHYSICAL REVIEW B

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys

(2010) J.D. Tucker et al.   JOURNAL OF NUCLEAR MATERIALS

Cluster expansion and the configurational theory of alloys

(2010) J. M. Sanchez   PHYSICAL REVIEW B

Atomic transport in ordered compounds mediated by local disorder: Diffusion inB2-NixAl1−x

(2010) Qingchuan Xu et al.   PHYSICAL REVIEW B

Diffusion of carbon in bcc Fe in the presence of Si

(2010) D. Simonovic et al.   PHYSICAL REVIEW B

First principles impurity diffusion coefficients

(2009) M. Mantina et al.   ACTA MATERIALIA

Impurity diffusion activation energies in Al from first principles

(2009) Darko Simonovic et al.   PHYSICAL REVIEW B

Vacancy mediated substitutional diffusion in binary crystalline solids

(2009) Anton Van der Ven et al.   PROGRESS IN MATERIALS SCIENCE

Analytical treatment of diffusion during precipitate growth in multicomponent systems

(2008) Qing Chen et al.   ACTA MATERIALIA

Nondilute diffusion from first principles: Li diffusion inLixTiS2

(2008) Anton Van der Ven et al.   PHYSICAL REVIEW B

First-Principles Calculation of Self-Diffusion Coefficients

(2008) M. Mantina et al.   PHYSICAL REVIEW LETTERS