First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys

Pin-Wen Guan (ORCID 0000-0002-4484-3216), Shun-Li Shang, Greta Lindwall (ORCID 0000-0003-4221-8510), Tim Anderson, Zi-Kui Liu

Journal of Alloys and Compounds 694 510-521 (2017) · Elsevier BV

DOI: 10.1016/j.jallcom.2016.10.037

Data: JSON record · id doi:10.1016/j.jallcom.2016.10.037 · metadata: crossref

Roles in ORCHID

• read by ORCHID (values extracted): 60 released values
• assessment behind a TDB file: SSe-17Gua.tdb (S–Se)

Systems

S, Se, S–Se

Evidence in ORCHID

60 values read from this paper (43 accepted), from 1 tables and 12 text passages.

Phase-registry phases citing it: phase:s-se:a16-orthorhombic, phase:s-se:a8-hexagonal, phase:s-se:gas, phase:s-se:liquid, phase:s-se:s-monoclinic, phase:s-se:sse

Availability

Read by ORCHID: yes (values_extracted). Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 11 (retrieved 2026-10-23).

Relations

Cited by (Crossref reference lists) (1)

• The SGTE collection of binary datasets (2025) [crossref_reference_list]

References (Crossref, publisher-deposited) (26)

• Einige Probleme aus der Physik und der Chemie der Halbmetalle und der Metametalle (1950) [crossref_reference_list]
• Heat capacities and thermodynamic properties of α-monoclinic selenium in the range 3 to 300 K (1978) [crossref_reference_list]
• Mischkrystalle von Schwefel und Selen (1902) [crossref_reference_list]
• Thermochemie des Selens. II. Die Umwandlungen der kristallinen Selen‐Modifikationen (1964) [crossref_reference_list]
• The S-Se (Sulfur-Selenium) system (1996) [crossref_reference_list]
• First-Principles Calculations and CALPHAD Modeling of Thermodynamics (2009) [crossref_reference_list]
• Mass spectrometric determination of the heats of slow transitions: the orthorhombic-monoclinic sulfur system (1979) [crossref_reference_list]
• SGTE data for pure elements (1991) [crossref_reference_list]
• Compressibility of 22 elemental solids to 45 KB (1972) [crossref_reference_list]
• The phonon spectra of trigonal selenium at 77 and 298°K (1974) [crossref_reference_list]
• Crystal structure of monoclinic sulfur (1976) [crossref_reference_list]
• Algebraic Representation of Thermodynamic Properties and the Classification of Solutions (1948) [crossref_reference_list]
• Molecular dynamics in the solid state. The order-disorder transition of monoclinic sulfur (1977) [crossref_reference_list]
• The Heat Capacity of Sulfur from 25 to 450°, the Heats and Temperatures of Transition and Fusion^1,2 (1959) [crossref_reference_list]
• THE HEAT CONTENT OF THE VARIOUS FORMS OF SULFUR. (1911) [crossref_reference_list]
• The monoclinic-to-trigonal transformation in selenium (1977) [crossref_reference_list]
• Self-diffusion in α-sulphur crystals (1974) [crossref_reference_list]
• Effect of pressure on the atom positions in Se and Te (1977) [crossref_reference_list]
• X-ray-diffraction study of sulfur to 32 GPa: Amorphization at 25 GPa (1993) [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]
• Refinement of the structure of orthorhombic sulfur, α-S8 (1987) [crossref_reference_list]
• The crystal structure of α-monoclinic selenium (1951) [crossref_reference_list]
• Monoclinic Sulfur: Heat Capacity Anomaly at 198°K Caused by Disordering of the Crystal Structure (1974) [crossref_reference_list]
• Linear Compressions to 30,000 Kg/Cm⁲, including Relatively Incompressible Substances (1949) [crossref_reference_list]

Cites (values carry this citation) (18)

• Mischkrystalle von Schwefel und Selen (1902) — 6 values [orchid_extraction]
• Compressibility of 22 elemental solids to 45 KB (1972) — 4 values [orchid_extraction]
• Linear Compressions to 30,000 Kg/Cm⁲, including Relatively Incompressible Substances (1949) — 4 values [orchid_extraction]
• Molecular dynamics in the solid state. The order-disorder transition of monoclinic sulfur (1977) — 3 values [orchid_extraction]
• The phonon spectra of trigonal selenium at 77 and 298°K (1974) — 2 values [orchid_extraction]
• Crystal structure of monoclinic sulfur (1976) — 2 values [orchid_extraction]
• Effect of pressure on the atom positions in Se and Te (1977) — 2 values [orchid_extraction]
• X-ray-diffraction study of sulfur to 32 GPa: Amorphization at 25 GPa (1993) — 2 values [orchid_extraction]
• Refinement of the structure of orthorhombic sulfur, α-S8 (1987) — 2 values [orchid_extraction]
• Heat capacities and thermodynamic properties of α-monoclinic selenium in the range 3 to 300 K (1978) — 1 values [orchid_extraction]
• Thermochemie des Selens. II. Die Umwandlungen der kristallinen Selen‐Modifikationen (1964) — 1 values [orchid_extraction]
• Mass spectrometric determination of the heats of slow transitions: the orthorhombic-monoclinic sulfur system (1979) — 1 values [orchid_extraction]
• The Heat Capacity of Sulfur from 25 to 450°, the Heats and Temperatures of Transition and Fusion^1,2 (1959) — 1 values [orchid_extraction]
• THE HEAT CONTENT OF THE VARIOUS FORMS OF SULFUR. (1911) — 1 values [orchid_extraction]
• The monoclinic-to-trigonal transformation in selenium (1977) — 1 values [orchid_extraction]
• Self-diffusion in α-sulphur crystals (1974) — 1 values [orchid_extraction]
• The crystal structure of α-monoclinic selenium (1951) — 1 values [orchid_extraction]
• Monoclinic Sulfur: Heat Capacity Anomaly at 198°K Caused by Disordering of the Crystal Structure (1974) — 1 values [orchid_extraction]

TDB files modelling its system (1)

• tdb:SSe-17Gua.tdb [sgte_tdb_header]

Data papers used (18)

• Mischkrystalle von Schwefel und Selen (1902) — 6 values [orchid_extraction]
• Compressibility of 22 elemental solids to 45 KB (1972) — 4 values [orchid_extraction]
• Linear Compressions to 30,000 Kg/Cm⁲, including Relatively Incompressible Substances (1949) — 4 values [orchid_extraction]
• Molecular dynamics in the solid state. The order-disorder transition of monoclinic sulfur (1977) — 3 values [orchid_extraction]
• The phonon spectra of trigonal selenium at 77 and 298°K (1974) — 2 values [orchid_extraction]
• Crystal structure of monoclinic sulfur (1976) — 2 values [orchid_extraction]
• Effect of pressure on the atom positions in Se and Te (1977) — 2 values [orchid_extraction]
• X-ray-diffraction study of sulfur to 32 GPa: Amorphization at 25 GPa (1993) — 2 values [orchid_extraction]
• Refinement of the structure of orthorhombic sulfur, α-S8 (1987) — 2 values [orchid_extraction]
• Heat capacities and thermodynamic properties of α-monoclinic selenium in the range 3 to 300 K (1978) — 1 values [orchid_extraction]
• Thermochemie des Selens. II. Die Umwandlungen der kristallinen Selen‐Modifikationen (1964) — 1 values [orchid_extraction]
• Mass spectrometric determination of the heats of slow transitions: the orthorhombic-monoclinic sulfur system (1979) — 1 values [orchid_extraction]
• The Heat Capacity of Sulfur from 25 to 450°, the Heats and Temperatures of Transition and Fusion^1,2 (1959) — 1 values [orchid_extraction]
• THE HEAT CONTENT OF THE VARIOUS FORMS OF SULFUR. (1911) — 1 values [orchid_extraction]
• The monoclinic-to-trigonal transformation in selenium (1977) — 1 values [orchid_extraction]
• Self-diffusion in α-sulphur crystals (1974) — 1 values [orchid_extraction]
• The crystal structure of α-monoclinic selenium (1951) — 1 values [orchid_extraction]
• Monoclinic Sulfur: Heat Capacity Anomaly at 198°K Caused by Disordering of the Crystal Structure (1974) — 1 values [orchid_extraction]