Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
The atomic cluster expansion is a general polynomial expansion of the atomic energy in
multi-atom basis functions. Here we implement the atomic cluster expansion in the …
multi-atom basis functions. Here we implement the atomic cluster expansion in the …
Room temperature liquid metal: its melting point, dominating mechanism and applications
The room temperature liquid metal (LM) is recently emerging as a new class of versatile
materials with fascinating characteristics mostly originated from its simultaneous metallic …
materials with fascinating characteristics mostly originated from its simultaneous metallic …
Recent advances in modelling structure-property correlations in high-entropy alloys
AA Deshmukh, R Ranganathan - Journal of Materials Science & …, 2024 - Elsevier
Since antiquity, humans have been involved in designing materials through alloying
strategies to meet the ever-growing technological demands. In 2004, this endeavor …
strategies to meet the ever-growing technological demands. In 2004, this endeavor …
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study
To study the effects of twin boundary and high-entropy on elastic–plastic behavior of high-
entropy alloys (HEAs), molecular dynamics (MD) was employed to simulate the …
entropy alloys (HEAs), molecular dynamics (MD) was employed to simulate the …
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …
long history background. A new interatomic potential for simulation of iron was created with …
Accurate Deep Potential model for the Al–Cu–Mg alloy in the full concentration space
Combining first-principles accuracy and empirical-potential efficiency for the description of
the potential energy surface (PES) is the philosopher's stone for unraveling the nature of …
the potential energy surface (PES) is the philosopher's stone for unraveling the nature of …
A statistics-based study and machine-learning of stacking fault energies in HEAs
Due to the chemical disorder in the multi-principal component alloy, the stacking fault energy
(SFE) of high entropy alloy is greatly affected by the complex local elemental environment …
(SFE) of high entropy alloy is greatly affected by the complex local elemental environment …
[HTML][HTML] Atomic insights of Cu nanoparticles melting and sintering behavior in CuCu direct bonding
R Wu, X Zhao, Y Liu - Materials & Design, 2021 - Elsevier
With a layer of Cu nanoparticle slurry, it's promising to achieve fast Cusingle bondCu direct
bonding at low temperature. To have a deeper insight and better control of the process, we …
bonding at low temperature. To have a deeper insight and better control of the process, we …
Effect of serrated grain boundary on tensile and creep properties of a precipitation strengthened high entropy alloy
In this study, tensile and creep deformation of a high-entropy alloy processed by selective
laser melting (SLM) has been investigated; hot ductility drop was identified at first, and the …
laser melting (SLM) has been investigated; hot ductility drop was identified at first, and the …
[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 …