First-principles study of the mechanical properties and phase stability of TiO2

Computational Materials Science

Volumn 83, Issue , 2014, Pages 114-119

  Mei, Zhi Gang ^a,b   Wang, Yi ^a   Shang, Shunli ^a   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

First principles calculation; Mechanical properties; Phase stability; Phonon; TiO2

Indexed keywords

AMBIENT CONDITIONS; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; FLUORITE STRUCTURE; HIGH-PRESSURE PHASIS; PRESSURE-INDUCED PHASE TRANSITION; TIO2;

CALCULATIONS; FLUORSPAR; MECHANICAL PROPERTIES; OXIDE MINERALS; PHASE DIAGRAMS; PHASE STABILITY; PHONONS; PYRITES;

TITANIUM DIOXIDE;

EID: 84888631478     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.11.020     Document Type: Article

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