Ab initio and thermodynamic investigation on the Ca–H system

Kun Wang, Junlin Du, Xiangcheng Kong, Xiaoqin Zeng, Jianxin Zou, Zhilin Li, Zhu Wu

International Journal of Hydrogen Energy 36 (21) 13632-13639 (2011) · Elsevier BV

DOI: 10.1016/j.ijhydene.2011.08.018

Data: JSON record · id doi:10.1016/j.ijhydene.2011.08.018 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 33 released values
• assessment behind a TDB file: CaH-11Wan.tdb (Ca–H)

Systems

Ca, Ca–H

Evidence in ORCHID

33 values read from this paper (25 accepted), from 2 tables and 6 text passages.

Phase-registry phases citing it: phase:ca-h:bcc-a2, phase:ca-h:cah2-beta, phase:ca-h:cah2-c37, phase:ca-h:fcc-a1, phase:ca-h:gas, phase:ca-h:hcp-a3, phase:ca-h:liquid

Availability

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

Relations

Cited by (Crossref reference lists) (2)

• CALPHAD Modeling of Metal–Hydrogen Systems: A Review (2012) [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]
• PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation (2009) [crossref_reference_list]
• Thermodynamic description of the Ti–H system (2010) [crossref_reference_list]
• CALCIUM-CALCIUM HYDRIDE PHASE SYSTEM ¹ (1961) [crossref_reference_list]
• The Rate of Formation and the Dissociation of Calcium Hydride (1939) [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]
• Hydrogen in aluminum: First-principles calculations of structure and thermodynamics (2004) [crossref_reference_list]
• Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures (2007) [crossref_reference_list]
• Allotropic Modifications of Calcium (1956) [crossref_reference_list]

Cites (values carry this citation) (5)

• CALCIUM-CALCIUM HYDRIDE PHASE SYSTEM ¹ (1961) — 4 values [orchid_extraction]
• Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures (2007) — 2 values [orchid_extraction]
• The Rate of Formation and the Dissociation of Calcium Hydride (1939) — 1 values [orchid_extraction]
• Hydrogen in aluminum: First-principles calculations of structure and thermodynamics (2004) — 1 values [orchid_extraction]
• Allotropic Modifications of Calcium (1956) — 1 values [orchid_extraction]

TDB files modelling its system (1)

• tdb:CaH-11Wan.tdb [sgte_tdb_header]

Data papers used (5)

• CALCIUM-CALCIUM HYDRIDE PHASE SYSTEM ¹ (1961) — 4 values [orchid_extraction]
• Hydrogen storage in calcium alanate: First-principles thermodynamics and crystal structures (2007) — 2 values [orchid_extraction]
• The Rate of Formation and the Dissociation of Calcium Hydride (1939) — 1 values [orchid_extraction]
• Hydrogen in aluminum: First-principles calculations of structure and thermodynamics (2004) — 1 values [orchid_extraction]
• Allotropic Modifications of Calcium (1956) — 1 values [orchid_extraction]