TY - JOUR
T1 - Effect of carbon on lattice parameters of the MgB2 thin films
T2 - A computational study
AU - Saengdeejing, A.
AU - Wang, Y.
AU - Liu, Z. K.
N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through Focused Research Group (FRG) Grant DMR-0514592 led by Prof. David Larbalestier. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF Grants ( DMR-9983532, DMR-0122638, and DMR-0205232 ) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. We would also like to thank Dr. James E. Saal and Dr. Venkateswara Rao Manga for stimulating discussion.
PY - 2011/10
Y1 - 2011/10
N2 - A model that predicts the lattice parameters in carbon-doped MgB 2 thin films produced by hybrid physical-chemical vapor deposition is proposed by considering the lattice and elastic mismatch between MgB 2 and the second phase that forms when carbon is added into the system. In this work, first-principles calculations are performed to obtain the coefficient of thermal expansion and elastic constants of Mg, MgB2 and MgB2C2 structures. Based on the difference between the coefficients of thermal expansion and elastic constants of MgB2, MgB2C2, and graphite, the lattice parameters of the MgB2 thin films are predicted by assuming the strains due to the different thermal expansions are compensated by lattice deformation proportional to their respective elastic compliant coefficients. The calculated results are in very good agreement with experimental data in the literature.
AB - A model that predicts the lattice parameters in carbon-doped MgB 2 thin films produced by hybrid physical-chemical vapor deposition is proposed by considering the lattice and elastic mismatch between MgB 2 and the second phase that forms when carbon is added into the system. In this work, first-principles calculations are performed to obtain the coefficient of thermal expansion and elastic constants of Mg, MgB2 and MgB2C2 structures. Based on the difference between the coefficients of thermal expansion and elastic constants of MgB2, MgB2C2, and graphite, the lattice parameters of the MgB2 thin films are predicted by assuming the strains due to the different thermal expansions are compensated by lattice deformation proportional to their respective elastic compliant coefficients. The calculated results are in very good agreement with experimental data in the literature.
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U2 - 10.1016/j.physc.2011.07.002
DO - 10.1016/j.physc.2011.07.002
M3 - Article
AN - SCOPUS:80051652358
SN - 0921-4534
VL - 471
SP - 553
EP - 557
JO - Physica C: Superconductivity and its applications
JF - Physica C: Superconductivity and its applications
IS - 19-20
ER -