[HTML][HTML] A coherent set of model equations for various surface and interface energies in systems with liquid and solid metals and alloys
G Kaptay - Advances in colloid and interface science, 2020 - Elsevier
In this paper first a generally valid model is derived from the two fundamental equations of
Gibbs for temperature and composition dependences of all types of interfacial energies. This …
Gibbs for temperature and composition dependences of all types of interfacial energies. This …
Precise solid-phase synthesis of CoFe@FeOx nanoparticles for efficient polysulfide regulation in lithium/sodium-sulfur batteries
Complex metal nanoparticles distributed uniformly on supports demonstrate distinctive
physicochemical properties and thus attract a wide attention for applications. The commonly …
physicochemical properties and thus attract a wide attention for applications. The commonly …
[HTML][HTML] Computational simulation of grain boundary segregation of solute atoms in nanocrystalline metals
The remarkably high strength of nanocrystalline metals is of great interest to researchers
and seems to open up many interesting design applications. However, a particularly vexing …
and seems to open up many interesting design applications. However, a particularly vexing …
Grain boundary properties of elemental metals
The structure and energy of grain boundaries (GBs) are essential for predicting the
properties of polycrystalline materials. In this work, we use high-throughput density …
properties of polycrystalline materials. In this work, we use high-throughput density …
[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 …
Grain boundary energy effect on grain boundary segregation in an equiatomic high-entropy alloy
L Li, RD Kamachali, Z Li, Z Zhang - Physical Review Materials, 2020 - APS
Grain boundary (GB) segregation has a substantial effect on the microstructure evolution
and properties of polycrystalline alloys. The mechanism of nanoscale segregation at the …
and properties of polycrystalline alloys. The mechanism of nanoscale segregation at the …
First-principles determination of grain boundary strengthening in tungsten: dependence on grain boundary structure and metallic radius of solute
The control of segregation-induced grain boundary (GB) strengthening is a strategy for
improving the ductility and intergranular fracture of metals. In this work, by first-principles …
improving the ductility and intergranular fracture of metals. In this work, by first-principles …
Ab initio calculations of grain boundaries in bcc metals
In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc
transition metals with a special focus on W, Mo and Fe using ab initio density functional …
transition metals with a special focus on W, Mo and Fe using ab initio density functional …
A machine learning approach to model solute grain boundary segregation
Even minute amounts of one solute atom per one million bulk atoms may give rise to
qualitative changes in the mechanical response and fracture resistance of modern structural …
qualitative changes in the mechanical response and fracture resistance of modern structural …
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 …