[HTML][HTML] Grain boundary segregation in Ni-base alloys: A combined atom probe tomography and first principles study
Grain boundary engineering (GBE) plays an important role in the design of new
polycrystalline materials with enhanced mechanical properties. This approach has been …
polycrystalline materials with enhanced mechanical properties. This approach has been …
Entropy: A controversy between experiment and calculations in grain boundary segregation
Grain boundary segregation is one of the crucial phenomena affecting the properties of the
materials and their technological applications. However, 50 years since starting its intensive …
materials and their technological applications. However, 50 years since starting its intensive …
Impact of the segregation energy spectrum on the enthalpy and entropy of segregation
D Scheiber, L Romaner - Acta materialia, 2021 - Elsevier
Substantial disagreement exists for segregation energies between experimentally measured
and first principles calculated values. To resolve this standing issue, we computed …
and first principles calculated values. To resolve this standing issue, we computed …
Grain boundary phase transformation in a CrCoNi complex concentrated alloy
The phase-transformation-like behavior of grain boundaries, where their chemistry, structure
and properties change discontinuously, is emerging as a fundamental interest in the context …
and properties change discontinuously, is emerging as a fundamental interest in the context …
Aluminum depletion induced by co-segregation of carbon and boron in a bcc-iron grain boundary
The local variation of grain boundary atomic structure and chemistry caused by segregation
of impurities influences the macroscopic properties of polycrystalline materials. Here, the …
of impurities influences the macroscopic properties of polycrystalline materials. Here, the …
Universal function for grain boundary energies in bcc metals
O Chirayutthanasak, R Sarochawikasit, S Khongpia… - Scripta Materialia, 2024 - Elsevier
Constructing microstructure-property-processing relationships in polycrystalline metals
remains a challenge mainly due to the lack of quantitative relations between grain boundary …
remains a challenge mainly due to the lack of quantitative relations between grain boundary …
Anharmonicity in grain boundary energy for Al: Thermodynamic integration with artificial-neural-network potential
M Matsuura, T Yokoi, Y Ogura, K Matsunaga - Scripta Materialia, 2023 - Elsevier
Anharmonicity in grain boundary (GB) energies for Al is elucidated by employing a
thermodynamic integration method with a high-accuracy artificial-neural-network potential …
thermodynamic integration method with a high-accuracy artificial-neural-network potential …
Entropy matters in grain boundary segregation
Starting with a fairly comprehensive database on experimental results on enthalpy and
entropy of grain boundary segregation, the detrimental influence of ignoring the segregation …
entropy of grain boundary segregation, the detrimental influence of ignoring the segregation …
[HTML][HTML] Theoretical and experimental grain boundary energies in body-centered cubic metals
Grain boundary energy (GBE) and its temperature dependence in body-centered cubic (bcc)
metals are investigated using ab initio calculations. We reveal a scaling relationship …
metals are investigated using ab initio calculations. We reveal a scaling relationship …
Temperature dependence of solute segregation energies at W GBs from first principles
Grain boundary segregation energies of solute elements play a decisive role for alloy
design. So far, the temperature dependence of these energies has been neglected in first …
design. So far, the temperature dependence of these energies has been neglected in first …