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Publications of Sergei I. Simak
All genres
Journal Article (7)
1.
Journal Article
97 (17), 174104 (2018)
Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles. Physical Review B 2.
Journal Article
96 (19), 195417 (2017)
Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth. Physical Review B 3.
Journal Article
96 (2), 024202 (2017)
First-principles prediction of stabilities and instabilities of compounds and alloys in the ternary B-As-P system. Physical Review B 4.
Journal Article
95 (6), 064206 (2017)
Thermodynamic stability and properties of boron subnitrides from first principles. Physical Review B 5.
Journal Article
94 (5), 054104 (2016)
Carbon-rich icosahedral boron carbides beyond B4 C and their thermodynamic stabilities at high temperature and pressure from first principles. Physical Review B 6.
Journal Article
144 (13), 134503 (2016)
Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B6O, B13C2, and B4C, and their mixing thermodynamics. The Journal of Chemical Physics 7.
Journal Article
92 (1), 014202 (2015)
Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method. Physical Review B