TY - JOUR
T1 - First-principles calculations of binary Al compounds
T2 - Enthalpies of formation and elastic properties
AU - Wang, Jiong
AU - Shang, Shun Li
AU - Wang, Yi
AU - Mei, Zhi Gang
AU - Liang, Yong Feng
AU - Du, Yong
AU - Liu, Zi Kui
N1 - Funding Information:
The financial support from Creative Research Group of National Natural Science Foundation of China (Grant No. 51021063 ), the Key Program of the National Natural Science Foundation of China (Grant No. 50831007 ), the National Natural Science Foundation of China (Grant Nos. 50971135 and 51028101 ), and the National Basic Research Program of China (Grant No. 2011CB610401 ), is greatly acknowledged. First-principles calculations were carried out on the Cyber infrastructure unit at the Pennsylvania State University and at the High Performance Computing Center of Central South University. JW and YFL greatly acknowledge the China Scholarship Council for financial support (Grant No. [2009]3012 ). ZKL is partially supported by the US National Science Foundation through the grant DMR-1006557 .
PY - 2011/12
Y1 - 2011/12
N2 - Systematic first-principles calculations of energy vs. volume (EV) and single crystal elastic stiffness constants (cij's) have been performed for 50 Al binary compounds in the AlX (X = Co, Cu, Hf, Mg, Mn, Ni, Sr, V, Ti, Y, and Zr) systems. The EV equations of state are fitted by a four-parameter BirchMurnaghan equation, and the cij's are determined by an efficient strainstress method. The calculated lattice parameters, enthalpies of formation, and cij's of these binary compounds are compared with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young's modulus (E), B/G (bulk/shear) ratio, and anisotropy ratio are calculated and compared with the experimental and theoretical results available in the literature. The systematic predictions of elastic properties and enthalpies of formation for AlX compounds provide an insight into the understanding and design of Al-based alloys.
AB - Systematic first-principles calculations of energy vs. volume (EV) and single crystal elastic stiffness constants (cij's) have been performed for 50 Al binary compounds in the AlX (X = Co, Cu, Hf, Mg, Mn, Ni, Sr, V, Ti, Y, and Zr) systems. The EV equations of state are fitted by a four-parameter BirchMurnaghan equation, and the cij's are determined by an efficient strainstress method. The calculated lattice parameters, enthalpies of formation, and cij's of these binary compounds are compared with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young's modulus (E), B/G (bulk/shear) ratio, and anisotropy ratio are calculated and compared with the experimental and theoretical results available in the literature. The systematic predictions of elastic properties and enthalpies of formation for AlX compounds provide an insight into the understanding and design of Al-based alloys.
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U2 - 10.1016/j.calphad.2011.09.009
DO - 10.1016/j.calphad.2011.09.009
M3 - Article
AN - SCOPUS:80855156467
SN - 0364-5916
VL - 35
SP - 562
EP - 573
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 4
ER -