CALPHAD modeling and ab initio calculations of the Np-U-Zr system

Wei Xie (ORCID 0000-0003-1501-896X), Dane Morgan

Computational Materials Science 143 505-514 (2018) · Elsevier BV

DOI: 10.1016/j.commatsci.2017.11.042

Data: JSON record · id doi:10.1016/j.commatsci.2017.11.042 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 30 released values
• assessment behind a TDB file: NpU-18Xie.tdb (Np–U), NpZr-18Xie.tdb (Np–Zr), UZr-18Xie.tdb (U–Zr)
• discovery lead (found by Crossref assessment discovery, not read): rank 2030, score 53; systems named in title: Np–U–Zr

Systems

Np–U, Np–Zr, U–Zr, Np–U–Zr

Evidence in ORCHID

30 values read from this paper (20 accepted), from 1 tables and 0 text passages.

Phase-registry phases citing it: phase:np-u:a20-orthorhombic, phase:np-u:ad-tetrag, phase:np-u:bcc-a2, phase:np-u:fcc-a1, phase:np-u:hcp-a3, phase:np-u:liquid, phase:np-u:npu-zeta, phase:np-u:ortho-ac, phase:np-u:u-tetragonal, phase:np-zr:ad-tetrag, phase:np-zr:bcc-a2, phase:np-zr:delta-uzr2, phase:np-zr:fcc-a1, phase:np-zr:hcp-a3, phase:np-zr:liquid, phase:np-zr:np4zr-theta, phase:np-zr:ortho-ac, phase:u-zr:a20-orthorhombic, phase:u-zr:bcc-a2, phase:u-zr:fcc-a1 …

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 8 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (2)

• Thermodynamic Assessment of the U-Sn System and Extension to the U-Zr-Sn System (2021) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]

References (Crossref, publisher-deposited) (10)

• SGTE data for pure elements (1991) [crossref_reference_list]
• Investigation of the NpZr and UZrNp systems (1994) [crossref_reference_list]
• The investigation of selected NpZr alloys by X-ray diffraction up to 700 °C (1996) [crossref_reference_list]
• Thermodynamic modeling of the U–Zr system – A revisit (2013) [crossref_reference_list]
• Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods (2014) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Special points for Brillouin-zone integrations (1976) [crossref_reference_list]
• Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
• From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
• Generalized Gradient Approximation Made Simple (1996) [crossref_reference_list]

Cites (values carry this citation) (1)

• Investigation of the NpZr and UZrNp systems (1994) — 10 values [orchid_extraction]

TDB files modelling its system (3)

• tdb:NpU-18Xie.tdb [sgte_tdb_header]
• tdb:NpZr-18Xie.tdb [sgte_tdb_header]
• tdb:UZr-18Xie.tdb [sgte_tdb_header]

Reassesses (cites an earlier assessment of the same system) (2)

• Thermodynamic modeling of the U–Zr system – A revisit (2013) [citation+same-system]
• Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods (2014) [citation+same-system]

Data papers used (1)

• Investigation of the NpZr and UZrNp systems (1994) — 10 values [orchid_extraction]