Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo–Ni

Comparison of the Site Occupancies Determined by Combined Rietveld Refinement and Density Functional Theory Calculations: Example of the Ternary Mo–Ni–Re σ Phase

Published:2012-02-22 Issue:5 Volume:51 Page:3071-3078
ISSN:0020-1669
Container-title:Inorganic Chemistry
language:en
Short-container-title:Inorg. Chem.

Author:

Yaqoob Khurram¹,Crivello Jean-Claude¹,Joubert Jean-Marc¹

Affiliation:

1. Chimie Métallurgique des Terres Rares, Institut de Chimie et des Matériaux Paris-Est, CNRS, Université Paris-Est Créteil, 2−8 rue Henri Dunant, 94320 Thiais Cedex, France

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ic202479y

Reference25 articles.

1. Crystal chemistry and Calphad modeling of the σ phase

2. Resonant X-ray diffraction study and electronic structure calculations of three Mo–Ru–Si ternary phases

3. Ab initio ternary -phase diagram: The Cr–Mo–Re system

4. First-principles approach to phase stability for a ternaryσphase: Application to Cr-Ni-Re

5. Yaqoob, K.; Joubert, J.M.To be published.

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Site occupancies in a chemically complex σ-phase from the high-entropy Cr–Mn–Fe–Co–Ni system;Acta Materialia;2023-10

2. Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase;Calphad;2023-09

3. Characterization and Segregation of Σ/Matrix Interface in Ni-Based Single Crystal Superalloys;2023

4. Intermetallic compounds of the Cr–Mn system investigated using in situ powder neutron diffraction: The reported order-disorder transformation of the σ phase elucidated;Intermetallics;2022-07

5. Supervised deep learning prediction of the formation enthalpy of complex phases using a DFT database: The σ−phase as an example;Computational Materials Science;2022-01