Results 41 to 50 of about 11,356 (215)

Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases [PDF]

, 2012
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory (DFT) results ...
A. J. McAlister, A. P. Midownik, Aftab Alam, D. D. Johnson, D. D. Johnson, E. D. Levine, H. Ueda, I. Barin, J. Hafner, V. L. Moruzzi   +9 more
core   +4 more sources

Phase field theory of interfaces and crystal nucleation in a eutectic system of fcc structure: I. Transitions in the one-phase liquid region [PDF]

, 2007
The published version of this Article can be accessed from the link below - Copyright @ 2007 American Institute of PhysicsThe phase field theory (PFT) has been applied to predict equilibrium interfacial properties and nucleation barrier in the binary ...
Gyula I. Tóth, Kelton K. F., Korn G. A., László Gránásy, Powell G. F. L., Powell G. F. L., Rowlinson J. S.   +6 more
core   +1 more source

Phase Diagrams Enable Solid‐State Battery Design

Advanced Materials Interfaces, EarlyView.
Batteries are non‐equilibrium devices with inherent thermodynamic driving forces to react at interfaces, regardless of kinetics or operating conditions. Chemical potential mismatches across interfaces are dissipated via interfacial reactions. In this work, it is illustrated how phase diagrams and chemical potential maps predict degradation pathways but
Nathaniel L. Skeele, Matthias T. Agne
wiley   +1 more source

Thermodynamic Assessment of Ti-Al-Fe-V Quaternary System Applied to Novel Titanium Alloys Designing

Metals, 2022
The Ti-Al-Fe-V quaternary system is a very useful system for titanium alloy development. However, there are few reports on the thermodynamic description of this system.
Qisheng Feng, Baohua Duan, Lu Mao, Lina Jiao, Guangyao Chen, Xionggang Lu, Chonghe Li   +6 more
doaj   +1 more source

Exploration of the High Entropy Alloy Space as a Constraint Satisfaction Problem [PDF]

, 2017
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their discovery has been
Abu-Odeh, Anas, Arroyave, Raymundo, Chen, Qing, Galvan, Edgar, Kirk, Tanner, Malak, Richard, Mao, Huahai, Mason, Paul   +7 more
core   +1 more source

Phase stability of hafnium oxide and zirconium oxide on silicon substrate

, 2007
Phase stabilities of Hf-Si-O and Zr-Si-O have been studied with first-principles and thermodynamic modeling. From the obtained thermodynamic descriptions, phase diagrams pertinent to thin film processing were calculated.
Cho, Copel, Dongwon Shin, Ellison, Fries, Gueneau, Gutowski, Hallstedt, Hubbard, Kresse, Kresse, Miyata, Perdew, Saunders, Shin, Takahashi, Takahashi, Wang, Wang, Wilk, Wolverton, Zi-Kui Liu   +21 more
core   +1 more source

Dual‐Array Nano Configuration for High‐Performance Metastable β Titanium Alloys

Advanced Science, EarlyView.
This work resolves a fundamental paradox in metastable alloys by establishing a novel dislocation‐phase coupling mechanism, enabling dynamic microstructure control for simultaneous thermal stability and deformability. Geometrically ordered α‐nanograins achieve unprecedented 500°C strength‐ductility synergy (863 MPa UTS, 78.3% elongation).
Tianle Li, Renhao Wu, Jiabao Liu, Sang‐Ho Oh, Xiang Wu, Hyojin Park, Byeong‐Joo Lee, Hidemi Kato, Hyoung Seop Kim, Xiaochun Liu, Xifeng Li   +10 more
wiley   +1 more source

Phase prediction, microstructure and high hardness of novel light-weight high entropy alloys

Journal of Materials Research and Technology, 2019
Guided by CALPHAD modeling, low-density and multiphase three novel High Entropy Alloys (HEAs), Al40Cu15Cr15Fe15Si15, Al65Cu5Cr5Si15Mn5Ti5 and Al60Cu10Fe10Cr5Mn5Ni5Mg5 were produced by large scale vacuum die casting. A mixture of simple and complex phases
Jon Mikel Sanchez, Iban Vicario, Joseba Albizuri, Teresa Guraya, Jose Carlos Garcia   +4 more
doaj   +1 more source

Computational thermodynamics and informational technologies in the field of computer design of materials [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2002
Computational thermodynamics and informational technologies in the field of computer desing of materials as well as appliance of CALPHAD method on resolution of thermodynamic problems are presented in this paper.
Udovsky A.L.
doaj   +1 more source

First principle energies of binary and ternary phases of the Fe–Nb–Ni–Cr system [PDF]

, 2011
We present first principles enthalpies of formation and lattice parameters of iron, nickel, chromium and niobium alloys. Some of these results have been partially used in a recent assessment of the Fe–Ni–Cr–Nb quaternary phase diagram.
Connétable, Damien, Lacaze, Jacques, Mathon, Muriel   +2 more
core   +4 more sources