Solving the question of the temperature scale in ab initio phase diagram calculations

• Grant number: 16/25248-3
• Support Opportunities: Scholarships abroad - Research
• Start date: July 17, 2017
• End date: July 16, 2018
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Physical Metallurgy
• Principal Investigator: Claudio Geraldo Schon
• Grantee: Claudio Geraldo Schon
• Host Investigator: Raymundo Arroyave
• Host Institution: Escola Politécnica (EP). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Texas A&M University, United States

Abstract

The question of the temperature scale in ab initio phase diagram calculations will be handled by two approaches, a rigorous one, corresponding to the derivation and programming of pair and irregular tetrahedron CD-CVM (Continuou Displacement CVM) models. The second approach will be the derivation of temperature dependent effective cluster interactions. The methods will be applied to systems Zr - Nb, Ti - Fe and Ni - Mn - In (this last one including magnetism).

Scientific publications

(8)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DOS SANTOS, VINICIUS O.; TUNES, MATHEUS A.; ELENO, LUIZ T. F.; SCHON, CLAUDIO G.; RICHTER, KLAUS W.. Experimental investigation of phase equilibria in the Nb-Ni-Si refractory alloy system at 1073 K. SCRIPTA MATERIALIA, v. 164, p. 96-100, APR 15 2019. (16/25248-3)

TUNES, MATHEUS A.; DA SILVA, FELIPE C.; CAMARA, OSMANE; SCHON, CLAUDIO G.; SAGAS, JULIO C.; FONTANA, LUIS C.; DONNELLY, STEPHEN E.; GREAVES, GRAEME; EDMONDSON, PHILIP D.. Energetic particle irradiation study of TiN coatings: are these films appropriate for accident tolerant fuels?. JOURNAL OF NUCLEAR MATERIALS, v. 512, p. 239-245, DEC 15 2018. (16/25248-3)

TUNES, MATHEUS A.; LE, HOANG; GREAVES, GRAEME; SCHON, CLAUDIO G.; BEI, HONGBIN; ZHANG, YANWEN; EDMONDSON, PHILIP D.; DONNELLY, STEPHEN E.. Investigating sluggish diffusion in a concentrated solid solution alloy using ion irradiation with in situ TEM. INTERMETALLICS, v. 110, JUL 2019. (16/25248-3)

SCHON, CLAUDIO GERALDO; DUONG, THIEN; WANG, YUHAO; ARROYAVE, RAYMUNDO. Probing the entropy hypothesis in highly concentrated alloys. ACTA MATERIALIA, v. 148, p. 263-279, APR 15 2018. (16/25248-3)

SCHON, CLAUDIO GERALDO; DUONG, THIEN; WANG, YUHAO; ARROYAVE, RAYMUNDO. A proof of concept: Thermodynamics of aluminum - transition metal highly concentrated alloys. Journal of Alloys and Compounds, v. 781, p. 595-605, APR 15 2019. (16/25248-3)

TUNES, MATHEUS A.; GREAVES, GRAEME; RACK, PHILIP; BOLDMAN, WALKER; SCHON, CLAUDIO; POGATSCHER, STEFAN; MALOY, STUART A.; ZHANG, YANWEN; EL-ATWANI, OSMAN. Irradiation stability and induced ferromagnetism in a nanocrystalline CoCrCuFeNi highly-concentrated alloy. NANOSCALE, v. 13, n. 48, DEC 2021. (16/25248-3)

TUNES, MATHEUS A.; GREAVES, GRAEME; KREMMER, THOMAS M.; VISHNYAKOV, VLADIMIR M.; EDMONDSON, PHILIP D.; DONNELLY, STEPHEN E.; POGATSCHER, STEFAN; SCHON, CLAUDIO G.. Thermodynamics of an austenitic stainless steel (AISI-348) under in situ TEM heavy ion irradiation. ACTA MATERIALIA, v. 179, p. 360-371, OCT 15 2019. (16/25248-3)

MORAIS, NATHANAEL WAGNER SALES; CASTILHO, WAGNER MACIEL; SCHON, CLAUDIO GERALDO. Investigation of the thermal stability of U-9 wt. % Nb-3 wt. % Zr alloys using drop calorimetry. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, v. 78, p. 9-pg., 2022-09-01. (16/25248-3)