Results 111 to 120 of about 15,563,102 (204)

Pressure-dependent structural, mechanical, and electronic properties of XAu (X = Er, Tm) intermetallic compounds from first-principles calculations. [PDF]

Sci Rep
Benmakhlouf A, Mezouar R, Daoud S, Ghebouli MA, Fatmi M, Bouferrache K, Djemli A, Abualreish MJA, Smerat A, Alomairy S, Yaylacı M.   +10 more
europepmc   +1 more source

Structural and Mechanical Properties of Bulk Scandium Trifluoride Investigated by First-Principles Calculations

, 2017
Cubic Scandium Triflouride (ScF3) is a material that contracts when exposed to heat. Not many materials are known to behave this way. Such a material has many interesting technological applications yet some of its properties are yet to be fully explored ...
Manasse, Kitui, Manyali, George, Sifuna, James, Sakwa, Thomas   +3 more
core  

Phase stability and mechanical response of the ordered ScTaCo₂Sb₂ crystal: insights from first-principles calculations. [PDF]

RSC Adv
Guo Z, Chen SB, Qin A, Feng CJ, Zeng ZY, Chen XR.   +5 more
europepmc   +1 more source

First-Principles Calculation of a Phase Diagram

Journal of the Society of Mechanical Engineers, 1989
openaire   +2 more sources

Unlocking Fast Na⁺ Migration in F-Doped O3-Type Cathodes via First-Principles Calculations. [PDF]

Nanomaterials (Basel)
Wu H, Guo Y, Zu G, Li Y.
europepmc   +1 more source

First principles study of N-N split interstitial in GaN nanowires

, 2010
Atomic and electronic properties of N-N split interstitial in GaN nanowires have been investigated using first principles calculations. The formation energy calculations show that the N-N interstitial favors substituting an N atom at the surface of the ...
Wang ZG (Wang Zhiguo), Li JB (Li Jingbo), Wang, ZG, Univ Elect Sci&Technol China, DeptApplPhys, Chengdu 610054, Peoples R China. 电子邮箱地址: zgwang@uestc.edu.cn   +2 more
core  

Unveiling the ternary synergistic mechanism of B-N-Al coordinated graphene for enhanced quantum capacitance <i>via</i> first-principles calculations. [PDF]

RSC Adv
Jiao S, Shen H, Xiong C.
europepmc   +1 more source

First-principles calculations reveal precursor-dependent reaction mechanisms in ZrO₂ atomic layer deposition. [PDF]

Sci Rep
Kim Y, Vu MPU, Kim HJ, Park H.
europepmc   +1 more source

Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations. [PDF]

Materials (Basel)
Feng Y, He M, Huang G, Zhao W, Cai Z, Zhang D, Bao J.   +6 more
europepmc   +1 more source

Strain- and chirality-engineered tunability of electronic and thermoelectric properties in SiC nanotubes: insights from first-principles calculations. [PDF]

RSC Adv
Hussain I, Islam ASMJ, Tanha TT, Islam MM.   +3 more
europepmc   +1 more source