RbCaCl_3晶体的弹性及热力学性质研究
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摘要
运用第一性原理赝势平面波密度泛函理论的方法,并结合准谐德拜模型,对钙钛矿结构RbCaCl_3晶体的弹性性质和热力学性质进行研究。以优化的结构为基础,计算了在P=0GPa、T=0K条件下,RbCaCl_3晶体的晶格常数、弹性常数、体弹模量B和剪切模量G,与实验值符合较好;同时计算了RbCaCl_3晶体在零压下的B/G值,根据晶体力学稳定性条件首次推测出RbCaCl_3的相变压强约为10.5GPa。利用准谐德拜模型,计算得到RbCaCl_3在300K的德拜温度,并得到RbCaCl_3的相对体积、热容、热膨胀系数及德拜温度与压强和温度的关系;在高温时,其等体热容Cv接近于Dulong-Petit极限。
First-principles theoretical study of the elastic and thermodynamic properties of RbCaCl_3 in perovsklte structure is performed by using the pseudopotential plane-wave method and quasi-harmonic Debye model.The calculated lattice parameter,elastic constants,bulk modulus Band shear modulus G at 0 GPa and 0 Kare conducted based on the optimized structure.The results are in agreement with the experimental values.Then the B/Gvalue of the RbCaCl_3 crystal at zero pressure is computed,and from the values of the elastic constants at high pressure,the transition pressure is about 10.5 GPa judged by mechanical stability conditions of cubic crystals.The Debye temperature at 300 Kand the values for relative volume,heat capacity,thermal expansion coefficient and Debye temperature at different pressures and temperatures are also obtained by applying the quasi-harmonic Debye model.It is found that the heat capacity at constant volume Cvis close to the Dulong-Petit limit at high temperature.
First-principles theoretical study of the elastic and thermodynamic properties of RbCaCl_3 in perovsklte structure is performed by using the pseudopotential plane-wave method and quasi-harmonic Debye model.The calculated lattice parameter,elastic constants,bulk modulus Band shear modulus G at 0 GPa and 0 Kare conducted based on the optimized structure.The results are in agreement with the experimental values.Then the B/Gvalue of the RbCaCl_3 crystal at zero pressure is computed,and from the values of the elastic constants at high pressure,the transition pressure is about 10.5 GPa judged by mechanical stability conditions of cubic crystals.The Debye temperature at 300 Kand the values for relative volume,heat capacity,thermal expansion coefficient and Debye temperature at different pressures and temperatures are also obtained by applying the quasi-harmonic Debye model.It is found that the heat capacity at constant volume Cvis close to the Dulong-Petit limit at high temperature.
引文
[1] NISHIMATSU T,TERAKUBO N,MIZUSEKI H,et al.Band structures of perovskite-like fluorides for vacuumultraviolet-transparent lens materials[J].Japanese Journal of Applied Physics,2002,41(4A):L365-L367.DOI:10.1143/JJAP.41.L365.
[2]王戎丞,项朋,董廷旭,等.反钙钛矿结构Fe3AlH的物理性能[J].广西大学学报(自然科学版),2010,35(6):1032-1035.DOI:10.13624/j.cnki.issn.1001-7445.2010.06.013.
[3] LPEZ-MORAZA S,SEIJO L,BARANDIARN Z.Structure and spectroscopy of Cr3+defects in KMgF3,KZnF3,and CsCaF3crystals.An ab initio model potential embedded cluster study[J].International Journal of Quantum Chemistry,2015,77(6):961-972.DOI:10.1002/(SICI)1097-461X(2000)77:63.0.CO.
[4] MIDORIKAWA M,ISHIBASHI Y,TAKAGI Y.Optical and dilatometric studies of KCaCl3and RbCaCl3 Crystals[J].Journal of the Physical Society of Japan,1979,46(4):1240-1244.DOI:10.1143/JPSJ.46.1240.
[5] MIDORIKAWA M,SAWADA A,ISHIBASHI Y.A study of Raman scattering in RbCaCl3[J].Journal of the Physical Society of Japan,1980,48(4):1202-1205.DOI:10.1143/JPSJ.48.1202.
[6] RAIPURKAR J R,ATRAM R G,MUTHAL P L,et al.Luminescence of some 3dactivators in RbCaCl3[J].Journal of Luminescence,2013,136:365-368.DOI:10.1016/j.jlumin.2012.12.017.
[7] RAIPURKAR J R,ATRAM R G,MUTHAL P L,et al.Luminescence of Yb2+in RbCaCl3[J].Journal of Luminescence,2013,134:456-458.DOI:10.1016/j.jlumin.2012.08.001.
[8] MUBARAKA A.The elastic,electronic and optical properties of RbCaX3(X=F,Cl)compounds[J].International Journal of Modern Physics B,2014,28(28):1450192.DOI:10.1142/S0217979214501926.
[9] BABU K E,MURALI N,BABU K V,et al.Structural,elastic,electronic,and optical properties of cubic perovskite CsCaCl3compound:an ab initio study[J].Acta Physica Polonica A,2014,125(5):1179-1185.DOI:10.12693/APhysPolA.125.1179.
[10] SEGALL M D,LINDAN P J D,PROBERT M J,et al.First-principles simulation:ideas,illustrations and the CASTEP code[J].Journal of Physics:Condensed Matter,2002,14(11):2717.DOI:10.1088/0953-8984/14/11/301.
[11] PFROMMER B G,CTM,LOUIE S G,et al.Relaxation of crystals with the quasi-Newton method[J].Journal of Computational Physics,1997,131(1):233-240.DOI:10.1006/jcph.1996.5612.
[12] LANGRETH D C,PERDEW J P.Theory of nonuniform electronic systems.I.Analysis of the gradient approximation and a generalization that works[J].Physical Review B Condensed Matter,1980,21(12):5469-5493.DOI:10.1103/PhysRevB.21.5469.
[13] BLANCO M A,FRANCISCO E,LUANA V.GIBBS:isothermal-isobaric thermodynamics of solids from energy curves using aquasi-harmonic Debye model[J].Computer Physics Communications,2004,158(1):57-72.DOI:10.1016/j.comphy.2003.12.001.
[14] FLREZ M,RECIO J M,FRANCISCO E,et al.First-principles study of the rocksalt-cesium chloride relative phase stability in alkalihalides[J].Physical Review B Condensed Matter,2002,66(14):144112.DOI:10.1103/PhysRevB.66.144112.
[15] BLANCO M A,PENDS A M,FRANCISCO E,et al.Thermodynamical properties of solids from microscopic theory:applications to MgF2and Al2O3[J].Journal of Molecular Structure:THEOCHEM,1996,368:245-255.DOI:10.1016/S0166-1280(96)90571-0.
[16] POIRER J P.Introduction to the physics of the earth’s interior[M].Cambridge,England:Cambridge University Press,2000:15.
[17] FRANCISCO E,RECIO J M,BLANCO M A,et al.Quantum-mechanical study of thermodynamic and bonding properties of MgF2[J].The Journal of Physical Chemistry A,1998,102(9):1595-1601.DOI:10.1021/jp972516j.
[18] VOIGT W.Lehrburch der Kristallphysik[M].Leipzig:Teubner,1928.
[19] REUSS A.Berechnung der Fliegrenze von Mischkristallen auf Grund der Plastizittsbedingung für Einkristalle[J].ZAMM-Journal of Applied Mathematics and Mechanics,1929,9(1):49-58.DOI:10.1002/zamm.19290090104.
[20] HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society,1952,65(5):349-354.DOI:10.1088/0370-1298/65/5/307.
[21] CASTRO M A C.Estabilidad estructuraly quimica de halurocompuestos binaries yternaries[D].Asturias:University of Oviedo,2002.
[22] PUGH S F.XCII.Relations between the elastic moduli and the plastic properties of polycrystalline puremetals[J].Philosophical Magazine,2009,45(367):823-843.DOI:10.1080/14786440808520496.
[23] HADDADI K,BOUHEMADOU A,LOUAIL L,et al.Density functional study of the structural,electronic,elastic and thermodynamic properties of ACRu3(A=V,Nb and Ta)compounds[J].Intermetallics,2011,19(4):476-485.DOI:10.1016/j.intermet.2010.11.002.
[24]MURNAGHAN F D.The Compressibility of media under extreme pressures[J].Proceedings of the National Academy of Sciences of the United States of America,1944,30(9):244-247.
[25]吕冉,高涛,李喜波,等.闪锌矿ZnTe高温高压下的弹性及热力学性质[J].物理化学学报,2010,26(1):13-17.DOI:10.3866/PKU.WHXB20100106.
[2]王戎丞,项朋,董廷旭,等.反钙钛矿结构Fe3AlH的物理性能[J].广西大学学报(自然科学版),2010,35(6):1032-1035.DOI:10.13624/j.cnki.issn.1001-7445.2010.06.013.
[3] LPEZ-MORAZA S,SEIJO L,BARANDIARN Z.Structure and spectroscopy of Cr3+defects in KMgF3,KZnF3,and CsCaF3crystals.An ab initio model potential embedded cluster study[J].International Journal of Quantum Chemistry,2015,77(6):961-972.DOI:10.1002/(SICI)1097-461X(2000)77:63.0.CO.
[4] MIDORIKAWA M,ISHIBASHI Y,TAKAGI Y.Optical and dilatometric studies of KCaCl3and RbCaCl3 Crystals[J].Journal of the Physical Society of Japan,1979,46(4):1240-1244.DOI:10.1143/JPSJ.46.1240.
[5] MIDORIKAWA M,SAWADA A,ISHIBASHI Y.A study of Raman scattering in RbCaCl3[J].Journal of the Physical Society of Japan,1980,48(4):1202-1205.DOI:10.1143/JPSJ.48.1202.
[6] RAIPURKAR J R,ATRAM R G,MUTHAL P L,et al.Luminescence of some 3dactivators in RbCaCl3[J].Journal of Luminescence,2013,136:365-368.DOI:10.1016/j.jlumin.2012.12.017.
[7] RAIPURKAR J R,ATRAM R G,MUTHAL P L,et al.Luminescence of Yb2+in RbCaCl3[J].Journal of Luminescence,2013,134:456-458.DOI:10.1016/j.jlumin.2012.08.001.
[8] MUBARAKA A.The elastic,electronic and optical properties of RbCaX3(X=F,Cl)compounds[J].International Journal of Modern Physics B,2014,28(28):1450192.DOI:10.1142/S0217979214501926.
[9] BABU K E,MURALI N,BABU K V,et al.Structural,elastic,electronic,and optical properties of cubic perovskite CsCaCl3compound:an ab initio study[J].Acta Physica Polonica A,2014,125(5):1179-1185.DOI:10.12693/APhysPolA.125.1179.
[10] SEGALL M D,LINDAN P J D,PROBERT M J,et al.First-principles simulation:ideas,illustrations and the CASTEP code[J].Journal of Physics:Condensed Matter,2002,14(11):2717.DOI:10.1088/0953-8984/14/11/301.
[11] PFROMMER B G,CTM,LOUIE S G,et al.Relaxation of crystals with the quasi-Newton method[J].Journal of Computational Physics,1997,131(1):233-240.DOI:10.1006/jcph.1996.5612.
[12] LANGRETH D C,PERDEW J P.Theory of nonuniform electronic systems.I.Analysis of the gradient approximation and a generalization that works[J].Physical Review B Condensed Matter,1980,21(12):5469-5493.DOI:10.1103/PhysRevB.21.5469.
[13] BLANCO M A,FRANCISCO E,LUANA V.GIBBS:isothermal-isobaric thermodynamics of solids from energy curves using aquasi-harmonic Debye model[J].Computer Physics Communications,2004,158(1):57-72.DOI:10.1016/j.comphy.2003.12.001.
[14] FLREZ M,RECIO J M,FRANCISCO E,et al.First-principles study of the rocksalt-cesium chloride relative phase stability in alkalihalides[J].Physical Review B Condensed Matter,2002,66(14):144112.DOI:10.1103/PhysRevB.66.144112.
[15] BLANCO M A,PENDS A M,FRANCISCO E,et al.Thermodynamical properties of solids from microscopic theory:applications to MgF2and Al2O3[J].Journal of Molecular Structure:THEOCHEM,1996,368:245-255.DOI:10.1016/S0166-1280(96)90571-0.
[16] POIRER J P.Introduction to the physics of the earth’s interior[M].Cambridge,England:Cambridge University Press,2000:15.
[17] FRANCISCO E,RECIO J M,BLANCO M A,et al.Quantum-mechanical study of thermodynamic and bonding properties of MgF2[J].The Journal of Physical Chemistry A,1998,102(9):1595-1601.DOI:10.1021/jp972516j.
[18] VOIGT W.Lehrburch der Kristallphysik[M].Leipzig:Teubner,1928.
[19] REUSS A.Berechnung der Fliegrenze von Mischkristallen auf Grund der Plastizittsbedingung für Einkristalle[J].ZAMM-Journal of Applied Mathematics and Mechanics,1929,9(1):49-58.DOI:10.1002/zamm.19290090104.
[20] HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society,1952,65(5):349-354.DOI:10.1088/0370-1298/65/5/307.
[21] CASTRO M A C.Estabilidad estructuraly quimica de halurocompuestos binaries yternaries[D].Asturias:University of Oviedo,2002.
[22] PUGH S F.XCII.Relations between the elastic moduli and the plastic properties of polycrystalline puremetals[J].Philosophical Magazine,2009,45(367):823-843.DOI:10.1080/14786440808520496.
[23] HADDADI K,BOUHEMADOU A,LOUAIL L,et al.Density functional study of the structural,electronic,elastic and thermodynamic properties of ACRu3(A=V,Nb and Ta)compounds[J].Intermetallics,2011,19(4):476-485.DOI:10.1016/j.intermet.2010.11.002.
[24]MURNAGHAN F D.The Compressibility of media under extreme pressures[J].Proceedings of the National Academy of Sciences of the United States of America,1944,30(9):244-247.
[25]吕冉,高涛,李喜波,等.闪锌矿ZnTe高温高压下的弹性及热力学性质[J].物理化学学报,2010,26(1):13-17.DOI:10.3866/PKU.WHXB20100106.
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