Anharmonicity in grain boundary energy for Al: Thermodynamic integration with artificial-neural-network potential

Atomic and electronic structure of grain boundaries in a-Al2O3: A combination of machine learning, first-principles calculation and electron microscopy

(2023) T. Yokoi et al.   SCRIPTA MATERIALIA

Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach

(2021) Tatsuya Yokoi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Artificial neural network molecular mechanics of iron grain boundaries

(2021) Yoshinori Shiihara et al.   SCRIPTA MATERIALIA

Role of inclination dependence of grain boundary energy on the microstructure evolution during grain growth

(2020) Hesham Salama et al.   ACTA MATERIALIA

Grain boundary strengthening in ZrB2 by segregation of W: Atomistic simulations with deep learning potential

(2020) Fu-Zhi Dai et al.   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy

(2020) S. R. Nishitani   PHILOSOPHICAL MAGAZINE

The role of grain boundary energy in grain boundary complexion transitions

(2016) Gregory S. Rohrer   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

The temperature dependence of the relative grain-boundary energy of yttria-doped alumina

(2016) Madeleine N. Kelly et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Ab initiocalculations of grain boundaries in bcc metals

(2016) Daniel Scheiber et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Atomic-scale analysis of liquid-gallium embrittlement of aluminum grain boundaries

(2014) M. Rajagopalan et al.   ACTA MATERIALIA

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Temperature dependence of grain boundary free energy and elastic constants

(2009) Stephen M. Foiles   SCRIPTA MATERIALIA

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS