%0 Journal Article %1 Li2010 %A Li, Chun-Mei %A Hu, Qing-Miao %A Yang, Rui %A Johansson, Borje %A Vitos, Levente %C ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA %D 2010 %I AMER PHYSICAL SOC %J PHYSICAL REVIEW B %K CPA cij %N 9 %R 10.1103/PhysRevB.82.094201 %T First-principles study of the elastic properties of In-Tl random alloys %V 82 %X The composition-dependent lattice parameters and elastic constants of In1-xTlx(0<x <= 0.4) alloy in face-centered-cubic (fcc) and face-centered-tetragonal (fct) crystallographic phases are calculated by using the first-principles exact muffin-tin orbitals method in combination with coherent-potential approximation. The calculated lattice parameters and elastic constants agree well with the available theoretical and experimental data. For pure In, the fcc phase is mechanically unstable as shown by its negative tetragonal shear modulus C'. With Tl addition, C' of the fcc phase increases whereas that of the fct phase decreases, indicating that the fcc phase becomes mechanically more stable and the fct phase becomes less stable. In addition, the structural energy difference between the fcc and fct phases decreases with x. Both of these effects account for the observed lowering of the fcc-fct martensitic transition temperature upon Tl addition to In. The density of states indicates that the stability of the fct phase relative to the fcc one at low temperatures is due to the particular electronic structure of In and In-Tl alloys.

@article{Li2010, abstract = {{The composition-dependent lattice parameters and elastic constants of In1-xTlx(0<x <= 0.4) alloy in face-centered-cubic (fcc) and face-centered-tetragonal (fct) crystallographic phases are calculated by using the first-principles exact muffin-tin orbitals method in combination with coherent-potential approximation. The calculated lattice parameters and elastic constants agree well with the available theoretical and experimental data. For pure In, the fcc phase is mechanically unstable as shown by its negative tetragonal shear modulus C'. With Tl addition, C' of the fcc phase increases whereas that of the fct phase decreases, indicating that the fcc phase becomes mechanically more stable and the fct phase becomes less stable. In addition, the structural energy difference between the fcc and fct phases decreases with x. Both of these effects account for the observed lowering of the fcc-fct martensitic transition temperature upon Tl addition to In. The density of states indicates that the stability of the fct phase relative to the fcc one at low temperatures is due to the particular electronic structure of In and In-Tl alloys.}}, added-at = {2010-11-05T09:41:15.000+0100}, address = {{ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA}}, affiliation = {{Li, CM (Reprint Author), Royal Inst Technol, Dept Mat Sci \& Engn, SE-10044 Stockholm, Sweden. {[}Li, Chun-Mei; Hu, Qing-Miao; Johansson, Borje; Vitos, Levente] Royal Inst Technol, Dept Mat Sci \& Engn, SE-10044 Stockholm, Sweden. {[}Li, Chun-Mei; Hu, Qing-Miao; Yang, Rui] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. {[}Johansson, Borje; Vitos, Levente] Uppsala Univ, Condensed Matter Theory Grp, Dept Phys, SE-75121 Uppsala, Sweden. {[}Vitos, Levente] Res Inst Solid State Phys \& Opt, H-1525 Budapest, Hungary.}}, article-number = {{094201}}, author = {Li, Chun-Mei and Hu, Qing-Miao and Yang, Rui and Johansson, Borje and Vitos, Levente}, author-email = {{cmli@imr.ac.cn}}, biburl = {https://www.bibsonomy.org/bibtex/285f8fa1a3b4ac0f2504be3c8bb96d816/riche.ma}, description = {ISI Web of Knowledge [v.4.10] - All Databases Full Record}, doc-delivery-number = {{652KE}}, doi = {{10.1103/PhysRevB.82.094201}}, funding-acknowledgement = {{Swedish Research Council ; Swedish Foundation for Strategic Research ; Swedish Iron Office (Jernkontoret) ; Carl Tryggers Foundation ; MoST of China {[}2006CB605104]; NSFC {[}50631030, 50871114, 08-02-92201a]}}, funding-text = {{The Swedish Research Council, the Swedish Foundation for Strategic Research, the Swedish Iron Office (Jernkontoret), and the Carl Tryggers Foundation are acknowledged for financial support. The authors also acknowledge the financial support from the MoST of China under Grant No. 2006CB605104, from the NSFC under Grants No. 50631030, No. 50871114, and No. 08-02-92201a (RFBRNSFC project for the Sino-Russian cooperation)}}, interhash = {2884f14f1066892e895b0f81f25a3479}, intrahash = {85f8fa1a3b4ac0f2504be3c8bb96d816}, issn = {{1098-0121}}, journal = {{PHYSICAL REVIEW B}}, journal-iso = {{Phys. Rev. B}}, keywords = {CPA cij}, keywords-plus = {{INDIUM-THALLIUM ALLOYS; SHAPE-MEMORY ALLOY; MARTENSITIC-TRANSFORMATION; POTENTIAL MODEL; HIGH-PRESSURE; APPROXIMATION; TEMPERATURE; CONSTANTS; TRANSITION; BEHAVIOR}}, language = {{English}}, month = {{SEP 17}}, number = {{9}}, number-of-cited-references = {{55}}, publisher = {{AMER PHYSICAL SOC}}, subject-category = {{Physics, Condensed Matter}}, times-cited = {{0}}, timestamp = {2010-11-05T09:41:15.000+0100}, title = {First-principles study of the elastic properties of In-Tl random alloys}, type = {{Article}}, unique-id = {{ISI:000282004500004}}, volume = {{82}}, year = 2010 }