First-principles calculations and CALPHAD modeling of thermodynamics
ZK Liu - Journal of phase equilibria and diffusion, 2009 - Springer
Thermodynamics is the key component of materials science and engineering. The
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
Atomic packing in multicomponent aluminum-based metallic glasses
Three-dimensional atomic configurations have been established for Al-based
multicomponent metallic glasses (MGs). This was achieved via computer simulations …
multicomponent metallic glasses (MGs). This was achieved via computer simulations …
Correlation between structural relaxation and connectivity of icosahedral clusters in CuZr metallic glass-forming liquids
The correlation between structural relaxation and the medium-range structures formed by
icosahedral cluster packing in CuZr supercooled metallic glass-forming liquids was studied …
icosahedral cluster packing in CuZr supercooled metallic glass-forming liquids was studied …
Atomic structure of Zr41. 2Ti13. 8Cu12. 5Ni10Be22. 5 bulk metallic glass alloy
Ab initio molecular dynamics (AIMD) calculations were performed on the atomic
configuration of Zr41. 2Ti13. 8Cu12. 5Ni10Be22. 5 bulk metallic glass. The local structures …
configuration of Zr41. 2Ti13. 8Cu12. 5Ni10Be22. 5 bulk metallic glass. The local structures …
Atomic structural evolution during glass formation of a Cu–Zr binary metallic glass
We have performed molecular dynamics simulations to study the evolution of local atomic
structure of the Cu 50 Zr 50 metallic glass during glass formation. It was found that the …
structure of the Cu 50 Zr 50 metallic glass during glass formation. It was found that the …
Ocean of data: integrating first-principles calculations and CALPHAD modeling with machine learning
ZK Liu - Journal of Phase Equilibria and Diffusion, 2018 - Springer
Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. Computational …
metastable or unstable, when interacting with the surroundings. Computational …
Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass
HZ Fang, X Hui, GL Chen, ZK Liu - Applied Physics Letters, 2009 - pubs.aip.org
Icosahedral short-range order, of which Al atoms are caged in the center of icosahedra with
Cu and Zr atoms being the vertices, has been evidenced in the Cu 46 Zr 46 Al 8 glassy …
Cu and Zr atoms being the vertices, has been evidenced in the Cu 46 Zr 46 Al 8 glassy …
Review on quantum mechanically guided design of ultra-strong metallic glasses
S Evertz, V Schnabel, M Köhler, I Kirchlechner… - Frontiers in …, 2020 - frontiersin.org
Quantum mechanically guided materials design has been used to predict the mechanical
property trends in crystalline materials. Thereby, the identification of composition-structure …
property trends in crystalline materials. Thereby, the identification of composition-structure …
Crystallization process and glass stability of an bulk metallic glass
The crystallization process in an Fe 48 Cr 15 Mo 14 C 15 B 6 Tm 2 metallic glass has been
investigated by means of nanobeam and selected area electron-diffraction techniques. We …
investigated by means of nanobeam and selected area electron-diffraction techniques. We …
Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations
The atomic structure and diffusivity in liquid Al 80 Ni 20 are studied by ab initio molecular
dynamics simulations. The local structures are analyzed by the pair correlation function …
dynamics simulations. The local structures are analyzed by the pair correlation function …