Hydrogen Diffusion and Trapping in α -Iron: The Role of Quantum and Anharmonic Fluctuations

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

(2018) O. Barrera et al.   JOURNAL OF MATERIALS SCIENCE

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Quantum and isotope effects on hydrogen diffusion, trapping and escape in iron

(2016) Anthony T. Paxton et al.   ACTA MATERIALIA

Prevention of Hydrogen Embrittlement in Steels

(2016) Harshad Kumar Dharamshi Hansraj Bhadeshia   ISIJ INTERNATIONAL

Nuclear Quantum Effects in H+ and OH– Diffusion along Confined Water Wires

(2016) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

(2016) Wei Fang et al.   Journal of Physical Chemistry Letters

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

(2016) Mariana Rossi et al.   PHYSICAL REVIEW LETTERS

Review—Defect Identification with Positron Annihilation Spectroscopy in Narrow Band Gap Semiconductors

(2016) J. Slotte et al.   ECS Journal of Solid State Science and Technology

First-principles investigation of quantum mechanical effects on the diffusion of hydrogen in iron and nickel

(2015) Davide Di Stefano et al.   PHYSICAL REVIEW B

Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice

(2015) Edgar A. Engel et al.   Physical Review X

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum fluctuations and isotope effects in ab initio descriptions of water

(2014) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

From quantum mechanics to physical metallurgy of steels

(2014) A. T. Paxton   MATERIALS SCIENCE AND TECHNOLOGY

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model

(2013) A. T. Paxton et al.   PHYSICAL REVIEW B

Interplay between hydrogen and vacancies inα-Fe

(2013) Erin Hayward et al.   PHYSICAL REVIEW B

Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals Applied to Liquid Hydrogen at High Pressure

(2013) Miguel A. Morales et al.   PHYSICAL REVIEW LETTERS

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Configuration and binding energy of multiple hydrogen atoms trapped in monovacancy in bcc transition metals

(2012) Kazuhito Ohsawa et al.   PHYSICAL REVIEW B

Effect of temperature on fast hydrogen diffusion in iron: A path-integral quantum dynamics approach

(2011) Hajime Kimizuka et al.   PHYSICAL REVIEW B

First-principles energetics of hydrogen traps in α-Fe: Point defects

(2010) W.A. Counts et al.   ACTA MATERIALIA

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion

(2010) Donald F. Johnson et al.   JOURNAL OF MATERIALS RESEARCH

Comparison of empirical interatomic potentials for iron applied to radiation damage studies

(2010) L. Malerba et al.   JOURNAL OF NUCLEAR MATERIALS

Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models

(2010) A. T. Paxton et al.   PHYSICAL REVIEW B

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles study of vacancy-hydrogen interaction in Pd

(2009) O. Yu. Vekilova et al.   PHYSICAL REVIEW B

Lattice defects dominating hydrogen-related failure of metals

(2008) K. Takai et al.   ACTA MATERIALIA

Magnetic tight binding and the iron-chromium enthalpy anomaly

(2008) Anthony T. Paxton et al.   PHYSICAL REVIEW B