---
res:
  bibo_abstract:
  - We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic
    α-iron, taking account of the quantum fluctuations of the proton as well as the
    anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity
    of hydrogen in the lattice of bcc iron deviates strongly from an Arrhenius behavior
    at and below room temperature. We compare a quantum transition state theory to
    explicit ring polymer molecular dynamics in the calculation of diffusivity. We
    then address the trapping of hydrogen by a vacancy as a prototype lattice defect.
    By a sequence of steps in a thought experiment, each involving a thermodynamic
    integration, we are able to separate out the binding free energy of a proton to
    a defect into harmonic and anharmonic, and classical and quantum contributions.
    We find that about 30% of a typical binding free energy of hydrogen to a lattice
    defect in iron is accounted for by finite temperature effects, and about half
    of these arise from quantum proton fluctuations. This has huge implications for
    the comparison between thermal desorption and permeation experiments and standard
    electronic structure theory. The implications are even greater for the interpretation
    of muon spin resonance experiments.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Bingqing
      foaf_name: Cheng, Bingqing
      foaf_surname: Cheng
      foaf_workInfoHomepage: http://www.librecat.org/personId=cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
    orcid: 0000-0002-3584-9632
  - foaf_Person:
      foaf_givenName: Anthony T.
      foaf_name: Paxton, Anthony T.
      foaf_surname: Paxton
  - foaf_Person:
      foaf_givenName: Michele
      foaf_name: Ceriotti, Michele
      foaf_surname: Ceriotti
  bibo_doi: 10.1103/physrevlett.120.225901
  bibo_issue: '22'
  bibo_volume: 120
  dct_date: 2018^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/0031-9007
  - http://id.crossref.org/issn/1079-7114
  dct_language: eng
  dct_publisher: American Physical Society@
  dct_title: 'Hydrogen diffusion and trapping in α-iron: The role of quantum and anharmonic
    fluctuations@'
  fabio_hasPubmedId: '29906144'
...