Results 81 to 90 of about 11,356 (215)

First-Principles Calculation of the Cu-Li Phase Diagram [PDF]

, 2004
We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram based on the cluster expansion formalism coupled with the use of (i) bond length-dependent transferable force constants and lattice dynamics calculations to ...
Gasior, Wladyslaw, Moser, Zbigniew, van de Walle, Axel   +2 more
core  

A Chemo‐Mechanically Fully Coupled Multiphase‐Field Model for Multicomponent Systems Accounting for Balance Equations on Singular Surfaces

PAMM, Volume 26, Issue 1, March 2026.
ABSTRACT Chemo‐mechanically coupled phenomena such as stress‐driven diffusion and diffusion‐induced stresses are of high interest, for example, in battery materials and metals. In this work, a chemo‐mechanically fully coupled multiphase‐field model for a multicomponent system is derived and validated with a sharp interface solution. Ensuring mechanical
Thea Kannenberg, Andreas Prahs, Britta Nestler, Daniel Schneider   +3 more
wiley   +1 more source

Computational study on microstructure evolution and magnetic property of laser additively manufactured magnetic materials

, 2019
Additive manufacturing (AM) offers an unprecedented opportunity for the quick production of complex shaped parts directly from a powder precursor. But its application to functional materials in general and magnetic materials in particular is still at the
Gutfleisch, Oliver, Xu, Bai-Xiang, Yi, Min   +2 more
core   +1 more source

Recent Advancements in Bulk Processing of Rare‐Earth‐Free Hard Magnetic Materials and Related Multiscale Simulations

Advanced Engineering Materials, Volume 28, Issue 3, 4 February 2026.
This article provides an overview of recent advancements in bulk processing of rare‐earth‐free hard magnetic materials. It also addresses related simulation approaches at different scales. The research on rare‐earth‐free magnetic materials has increased significantly in recent years, driven by supply chain issues, environmental and social concerns, and
Daniel Scheiber, Andrea Bachmaier
wiley   +1 more source

Element Replacement Approach by Reaction with Lewis Acidic Molten Salts to Synthesize Nanolaminated MAX Phases and MXenes

, 2019
Nanolaminated materials are important because of their exceptional properties and wide range of applications. Here, we demonstrate a general approach to synthesize a series of Zn-based MAX phases and Cl-terminated MXenes originating from the replacement ...
Chai, Zhifang, Chang, Keke, Chen, Ke, Du, Shiyu, Eklund, Per, Huang, Qing, Huang, Zhengren, Hultman, Lars, Li, Mian, Li, Youbing, Lu, Jun, Luo, Kan, Persson, Per O. Å., Rosen, Johanna, Zhou, Jie   +14 more
core   +2 more sources

A New Family of Ternary Intermetallic Compounds with Dualistic Atomic Ordering – The ZIP Phases

Advanced Materials, Volume 38, Issue 8, 6 February 2026.
The ZIP phases are ternary intermetallic compounds with dualistic atomic ordering, i.e., they exhibit one face‐centered cubic (fcc; space group Fd3¯$\bar 3$m) variant and one hexagonal (space group P63/mmc) variant. The ZIP phases in the Nb‐Si‐Ni system are the Nb3SiNi2 (fcc) and Ni3SiNb2 (hexagonal) ternary IMCs, crystal structure schematics of which ...
Matheus A. Tunes, Sean M. Drewry, Franziska Schmidt, James A. Valdez, Matthew M. Schneider, Caitlin A. Kohnert, Tarik A. Saleh, Saryu Fensin, Stuart A. Maloy, Cláudio G. Schön, Sylvain Dubois, Omri Tabo, Anna Eyal, Amit Keren, Asaf Pesach, Ganesh K. Nayak, Stavros‐Richard G. Christopoulos, Marco Molinari, Marcus Hans, Nick Goossens, Shuigen Huang, Jochen M. Schneider, Per O. Å. Persson, Jozef Vleugels, Konstantina Lambrinou   +24 more
wiley   +1 more source

About the Reliability of CALPHAD Predictions in Multicomponent Systems

Entropy, 2018
This study examines one of the limitations of CALPHAD databases when applied to high entropy alloys and complex concentrated alloys. We estimate the level of the thermodynamic description, which is still sufficient to correctly predict thermodynamic ...
Stéphane Gorsse, Oleg N. Senkov
doaj   +1 more source

Testing Predictions from Density Functional Theory at Finite Temperatures: $\beta_2$-Like Ground States in Co-Pt

, 2015
We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that can be directly
Decolvenaere, Elizabeth, Gordon, Michael J., Van der Ven, Anton   +2 more
core   +1 more source

Heat Capacity Measurements and Thermodynamic Assessment of the Y2O3–Ta2O5 System

Journal of the American Ceramic Society, Volume 109, Issue 2, February 2026.
ABSTRACT Phase equilibria in the Y2O3–Ta2O5 system play an important role in the development of new materials for thermal barrier coating (TBC) applications, with higher thermal stability resulting in more efficient gas turbines with reduced exhaust gas emissions.
M. Löffler, D. A. de Abreu, A. Habermann, M. Lepple, O. Fabrichnaya   +4 more
wiley   +1 more source

Coupled Experimental Study and Thermodynamic Modeling of GeO2 and GeO2–CaO and GeO2–SiO2 Binary Systems

Journal of the American Ceramic Society, Volume 109, Issue 2, February 2026.
ABSTRACT The phase diagram of the GeO2–CaO system was investigated using differential thermal–thermogravimetric analysis and the equilibration–quenching technique, followed by electron probe microanalysis and X‐ray diffraction. The Ca2Ge7O16 compound was confirmed to be stable, and a eutectic reaction of L → GeO2(hex) + Ca2Ge7O16 was identified in the ...
Saleh Rasouli‐Jouryabi, Elmira Moosavi‐Khoonsari   +1 more
wiley   +1 more source