Thermodynamics of Li-Si and Li-Si-H phase diagrams applied to hydrogen absorption and Li-ion batteries

Song-Mao Liang (ORCID 0000-0002-1099-8017), Franziska Taubert, Artem Kozlov, Jürgen Seidel, Florian Mertens, Rainer Schmid-Fetzer

Intermetallics 81 32-46 (2017) · Elsevier BV

DOI: 10.1016/j.intermet.2017.02.024

Data: JSON record · id doi:10.1016/j.intermet.2017.02.024 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 98 released values
• assessment behind a TDB file: LiH-17Lia.tdb (H–Li), LiSi-17Lia.tdb (Li–Si)

Systems

H–Li, Li–Si

Evidence in ORCHID

98 values read from this paper (90 accepted), from 3 tables and 7 text passages.

ESPEI datasets derived: 10 (derived/invariant-brackets/LI-SI/LiSi-17Lia.zpf-00.json …).

Phase-registry phases citing it: phase:h-li:bcc-a2, phase:h-li:fcc-a1, phase:h-li:gas, phase:h-li:hcp-a3, phase:h-li:lih-b1, phase:h-li:liquid, phase:li-si:a4-diamond, phase:li-si:bcc-a2, phase:li-si:fcc-a1, phase:li-si:hcp-a3, phase:li-si:li12si7, phase:li-si:li13si4, phase:li-si:li15si4-d86, phase:li-si:li17si4, phase:li-si:li21si5, phase:li-si:li22si5, phase:li-si:li7si3, phase:li-si:liquid, phase:li-si:lisi

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 35 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (5)

• Advances in CALPHAD Methodology for Modeling Hydrides: A Comprehensive Review (2024) [crossref_reference_list]
• Phase equilibria of the Zn-Ti system: Experiments, first-principles calculations and Calphad assessment (2019) [crossref_reference_list]
• The SGTE collection of binary datasets (2025) [crossref_reference_list]
• Phase formation in the ternary systems Li-Sn-C and Li-Sn-Si (2018) [crossref_reference_list]
• Phase formation in alloy-type anode materials in the quaternary system Li–Sn–Si–C (2017) [crossref_reference_list]

References (Crossref, publisher-deposited) (21)

• Die Kristallstruktur von Lithiumsilicid Li₂Si (1965) [crossref_reference_list]
• High‐Pressure Synthesis of LiSi: Three‐Dimensional Network of Three‐Bonded Si⁻ Ions (1993) [crossref_reference_list]
• Li₁₂Si₇, eine Verbindung mit trigonal‐planaren Si₄‐Clustern und isometrischen Si₅‐Ringen (1986) [crossref_reference_list]
• The Li-Si (Lithium-Silicon) system (1990) [crossref_reference_list]
• Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (2013) [crossref_reference_list]
• Li21Si5, a Zintl phase as well as a Hume-Rothery phase (1987) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Phosphorus in Al–Si cast alloys: Thermodynamic prediction of the AlP and eutectic (Si) solidification sequence validated by microstructure and nucleation undercooling data (2014) [crossref_reference_list]
• PANDAT software with PanEngine, PanOptimizer and PanPrecipitation for multi-component phase diagram calculation and materials property simulation (2009) [crossref_reference_list]
• Inherently consistent temperature function for interaction parameters demonstrated for the Mg–Si assessment (2016) [crossref_reference_list]
• Thermodynamic analysis of the Li–Si phase equilibria from 0 K to liquidus temperatures (2013) [crossref_reference_list]
• Li–Si phase diagram: Enthalpy of mixing, thermodynamic stability, and coherent assessment (2014) [crossref_reference_list]
• The heat capacity and entropy of the lithium silicides Li17Si4 and Li16.42Si4 in the temperature range from (2 to 873) K (2015) [crossref_reference_list]
• Thermodynamics and phase stability in the Si–O system (2004) [crossref_reference_list]
• Single Crystal Growth and Thermodynamic Stability of Li₁₇Si₄ (2013) [crossref_reference_list]
• The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (2015) [crossref_reference_list]
• Structural Changes in Silicon Anodes during Lithium Insertion/Extraction (2004) [crossref_reference_list]
• Thermodynamic Properties of the Lithium‐Silicon System (1976) [crossref_reference_list]
• Synthesis of Single-Phase LiSi by Ball-Milling: Electrochemical Behavior and Hydrogenation Properties (2013) [crossref_reference_list]
• Zur Kenntnis der Phase Li₂₂Si₅ (1966) [crossref_reference_list]
• Zur Kenntnis der Phase Li₁₃Si₄ / On the Phase Li₁₃Si₄ (1975) [crossref_reference_list]

Cites (values carry this citation) (13)

• Li–Si phase diagram: Enthalpy of mixing, thermodynamic stability, and coherent assessment (2014) — 21 values [orchid_extraction]
• Single Crystal Growth and Thermodynamic Stability of Li₁₇Si₄ (2013) — 15 values [orchid_extraction]
• Thermodynamic analysis of the Li–Si phase equilibria from 0 K to liquidus temperatures (2013) — 7 values [orchid_extraction]
• Die Kristallstruktur von Lithiumsilicid Li₂Si (1965) — 3 values [orchid_extraction]
• Li₁₂Si₇, eine Verbindung mit trigonal‐planaren Si₄‐Clustern und isometrischen Si₅‐Ringen (1986) — 3 values [orchid_extraction]
• The heat capacity and entropy of the lithium silicides Li17Si4 and Li16.42Si4 in the temperature range from (2 to 873) K (2015) — 3 values [orchid_extraction]
• Thermodynamic Properties of the Lithium‐Silicon System (1976) — 3 values [orchid_extraction]
• Synthesis of Single-Phase LiSi by Ball-Milling: Electrochemical Behavior and Hydrogenation Properties (2013) — 3 values [orchid_extraction]
• Zur Kenntnis der Phase Li₁₃Si₄ / On the Phase Li₁₃Si₄ (1975) — 3 values [orchid_extraction]
• High‐Pressure Synthesis of LiSi: Three‐Dimensional Network of Three‐Bonded Si⁻ Ions (1993) — 2 values [orchid_extraction]
• Li21Si5, a Zintl phase as well as a Hume-Rothery phase (1987) — 1 values [orchid_extraction]
• Structural Changes in Silicon Anodes during Lithium Insertion/Extraction (2004) — 1 values [orchid_extraction]
• Zur Kenntnis der Phase Li₂₂Si₅ (1966) — 1 values [orchid_extraction]

TDB files modelling its system (3)

• tdb:LiH-17Lia.tdb [sgte_tdb_header]
• tdb:LiSi-17Lia.tdb [sgte_tdb_header]
• tdb:LiSi-17Lia.tdb [orchid_literature_model_link]

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

• Thermodynamic analysis of the Li–Si phase equilibria from 0 K to liquidus temperatures (2013) [citation+same-system]
• Li–Si phase diagram: Enthalpy of mixing, thermodynamic stability, and coherent assessment (2014) [citation+same-system]

Data papers used (13)

• Li–Si phase diagram: Enthalpy of mixing, thermodynamic stability, and coherent assessment (2014) — 21 values [orchid_extraction]
• Single Crystal Growth and Thermodynamic Stability of Li₁₇Si₄ (2013) — 15 values [orchid_extraction]
• Thermodynamic analysis of the Li–Si phase equilibria from 0 K to liquidus temperatures (2013) — 7 values [orchid_extraction]
• Die Kristallstruktur von Lithiumsilicid Li₂Si (1965) — 3 values [orchid_extraction]
• Li₁₂Si₇, eine Verbindung mit trigonal‐planaren Si₄‐Clustern und isometrischen Si₅‐Ringen (1986) — 3 values [orchid_extraction]
• The heat capacity and entropy of the lithium silicides Li17Si4 and Li16.42Si4 in the temperature range from (2 to 873) K (2015) — 3 values [orchid_extraction]
• Thermodynamic Properties of the Lithium‐Silicon System (1976) — 3 values [orchid_extraction]
• Synthesis of Single-Phase LiSi by Ball-Milling: Electrochemical Behavior and Hydrogenation Properties (2013) — 3 values [orchid_extraction]
• Zur Kenntnis der Phase Li₁₃Si₄ / On the Phase Li₁₃Si₄ (1975) — 3 values [orchid_extraction]
• High‐Pressure Synthesis of LiSi: Three‐Dimensional Network of Three‐Bonded Si⁻ Ions (1993) — 2 values [orchid_extraction]
• Li21Si5, a Zintl phase as well as a Hume-Rothery phase (1987) — 1 values [orchid_extraction]
• Structural Changes in Silicon Anodes during Lithium Insertion/Extraction (2004) — 1 values [orchid_extraction]
• Zur Kenntnis der Phase Li₂₂Si₅ (1966) — 1 values [orchid_extraction]