DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Grain boundary segregation for the Fe-P system: Insights from atomistic modeling and Bayesian inference

Journal Article · · Acta Materialia

Not Available

Sponsoring Organization:
USDOE
OSTI ID:
2407179
Journal Information:
Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 279; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

References (38)

Grain boundary segregation in [100] symmetrical tilt bicrystals of an FeSi alloy journal June 1992
Embrittlement of interfaces by solute segregation journal January 1989
Ab initio description of segregation and cohesion of grain boundaries in W–25 at.% Re alloys journal April 2015
Bayesian uncertainty quantification and information fusion in CALPHAD-based thermodynamic modeling journal February 2019
Spectrum of grain boundary segregation energies in a polycrystal journal December 2019
Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions journal October 2020
First-principles study on the P-induced embrittlement and de-embrittling effect of B and C in ferritic steels journal October 2021
Impact of the segregation energy spectrum on the enthalpy and entropy of segregation journal December 2021
Prediction of grain boundary chemistry in multicomponent Mo alloys with coupled precipitation and segregation kinetics simulations journal February 2022
The vibrational entropy spectra of grain boundary segregation in polycrystals journal February 2023
Phosphorus and transition metal co-segregation in ferritic iron grain boundaries and its effects on cohesion journal May 2023
The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations journal December 2010
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps journal April 2020
Atomsk: A tool for manipulating and converting atomic data files journal December 2015
Temperature dependence of solute segregation energies at W GBs from first principles journal January 2023
Isokinetic Relationship, Isoequilibrium Relationship, and Enthalpy−Entropy Compensation journal March 2001
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters journal September 1987
Thermodynamics, Chemical Reactions and Molecular Biology journal January 1971
Learning grain boundary segregation energy spectra in polycrystals journal December 2020
Computed entropy spectra for grain boundary segregation in polycrystals journal April 2024
The mathematical origins of the kinetic compensation effect: 1. the effect of random experimental errors journal January 2012
Polymorphic transitions in single crystals: A new molecular dynamics method journal December 1981
A unified formulation of the constant temperature molecular dynamics methods journal July 1984
Constant pressure molecular dynamics algorithms journal September 1994
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids journal December 2019
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble journal April 2006
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal December 2009
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress journal April 2004
On representing chemical environments journal May 2013
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
Structural Relaxation Made Simple journal October 2006
Bayesian inference in physics journal September 2011
Constant Temperature Molecular Dynamics Methods journal January 1991
Equilibrium segregation of phosphorus at grain boundaries of Fe–P, Fe–C–P, Fe–Cr–P, and Fe–Cr–C–P alloys journal September 1981
Enthalpy – entropy compensation effect in grain boundary phenomena journal February 2022
Recent trends and open questions in grain boundary segregation journal July 2018
Entropy-Driven Grain Boundary Segregation: Prediction of the Phenomenon journal August 2021
Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation journal September 2021