Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

Nikolaos Kelaidis; Stavros Christopoulos; David Parfitt; Michael Fitzpatrick; Alexander Chroneos

Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

Nikolaos Kelaidis, Stavros Christopoulos, David Parfitt, Michael Fitzpatrick, Alexander Chroneos

College of Engineering, Environment & Science

Research output: Contribution to conference › Abstract

Abstract

Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have numerous advantageous metallic and ceramic properties constituting them appropriate for structural applications particularly where high thermal conductivity and operating temperature is necessary. These are key properties for materials considered for nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes of a range of new Ti3AC2 phases. We discuss the findings in comparison with the recent available experimental results. Based on the intrinsic defect reactions we discuss which compositions can be employed for nuclear fuel cladding and the storage of nuclear waste.

Original language	English
Publication status	Published - Sept 2017
Event	EUROMAT 2017: EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - CONFERENCE CULTURAL CENTER "Thesaloniki Concert Hall", Thessaloniki, Greece Duration: 17 Sept 2017 → 22 Sept 2017 http://euromat2017.fems.eu/

Conference

Conference	EUROMAT 2017
Country/Territory	Greece
City	Thessaloniki
Period	17/09/17 → 22/09/17
Internet address	http://euromat2017.fems.eu/

Cite this

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title = "Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling",

abstract = "Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have numerous advantageous metallic and ceramic properties constituting them appropriate for structural applications particularly where high thermal conductivity and operating temperature is necessary. These are key properties for materials considered for nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes of a range of new Ti3AC2 phases. We discuss the findings in comparison with the recent available experimental results. Based on the intrinsic defect reactions we discuss which compositions can be employed for nuclear fuel cladding and the storage of nuclear waste. ",

author = "Nikolaos Kelaidis and Stavros Christopoulos and David Parfitt and Michael Fitzpatrick and Alexander Chroneos",

year = "2017",

month = sep,

language = "English",

note = "EUROMAT 2017 : EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES ; Conference date: 17-09-2017 Through 22-09-2017",

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TY - CONF

T1 - Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

AU - Kelaidis, Nikolaos

AU - Christopoulos, Stavros

AU - Parfitt, David

AU - Fitzpatrick, Michael

AU - Chroneos, Alexander

PY - 2017/9

Y1 - 2017/9

N2 - Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have numerous advantageous metallic and ceramic properties constituting them appropriate for structural applications particularly where high thermal conductivity and operating temperature is necessary. These are key properties for materials considered for nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes of a range of new Ti3AC2 phases. We discuss the findings in comparison with the recent available experimental results. Based on the intrinsic defect reactions we discuss which compositions can be employed for nuclear fuel cladding and the storage of nuclear waste.

AB - Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have numerous advantageous metallic and ceramic properties constituting them appropriate for structural applications particularly where high thermal conductivity and operating temperature is necessary. These are key properties for materials considered for nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes of a range of new Ti3AC2 phases. We discuss the findings in comparison with the recent available experimental results. Based on the intrinsic defect reactions we discuss which compositions can be employed for nuclear fuel cladding and the storage of nuclear waste.

M3 - Abstract

T2 - EUROMAT 2017

Y2 - 17 September 2017 through 22 September 2017

ER -

Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

Abstract

Conference

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