BaLiF_3晶体的弹性及热力学性质研究
|
摘要
运用第一性原理赝势平面波密度泛函理论的方法,结合准谐德拜模型,对钙钛矿结构BaLiF_3晶体的弹性及热力学性质进行研究.以优化结构为基础,计算了在p=0GPa、T=0K条件下,BaLiF_3晶体的晶格常数、弹性常数、体弹模量和剪切模量,它们与实验值及其他理论值相符很好.计算了BaLiF_3晶体在零压下的B/G值,根据晶体力学稳定条件得出BaLiF_3的相变点约为186GPa.利用准谐德拜模型,计算得到BaLiF_3在300K的德拜温度,并得到BaLiF_3的体积、热容、热膨胀系数α、相对德拜温度与温度和压强的关系.在高温时,其热容接近Dulong-Petit极限.
Based on the first-principles and quasi-harmonic Debye model,the elastic and thermodynamic properties of BaLiF_3 were investigated.The lattice constant,elastic constants,bulk modulus and shear modulus were calculated under zero-temperature and zero-pressure based on the optimized structure.The results were agreed well with the experimental data and other theoretical values.Then the B/G value of the BaLiF_3 crystal was calculated under zero pressure,and the transition phase point of BaLiF_3 is about 186 GPa,which is accorded with the stability conditions of the crystal.The Debye temperature was calculated at T=300 Kby the quasiharmonic Debye model,and the volume,heat capacity,thermal expansion coefficientαand relative Debye temperature are acquired.It was found that the heat capacity CVis close to the Dulong-Petit limit under high temperature.
Based on the first-principles and quasi-harmonic Debye model,the elastic and thermodynamic properties of BaLiF_3 were investigated.The lattice constant,elastic constants,bulk modulus and shear modulus were calculated under zero-temperature and zero-pressure based on the optimized structure.The results were agreed well with the experimental data and other theoretical values.Then the B/G value of the BaLiF_3 crystal was calculated under zero pressure,and the transition phase point of BaLiF_3 is about 186 GPa,which is accorded with the stability conditions of the crystal.The Debye temperature was calculated at T=300 Kby the quasiharmonic Debye model,and the volume,heat capacity,thermal expansion coefficientαand relative Debye temperature are acquired.It was found that the heat capacity CVis close to the Dulong-Petit limit under high temperature.
引文
[1]BOUMRICHE A,GESLAND J Y,BULOU A,et al.Structure and dynamics of the inverted perovskite BaLiF3[J].Solid State Communications,1994,91(2):125-128.
[2]BENSALAH A,SHIMAMURA K,FUJITA T J,et al.Growth and characterization of BaLiF3single crystal as a new optical material in the VUV region[J].Journal of Alloys and Compounds,2003,348(1/2):258-262.
[3]LIN C,LI L,BOCKER C,et al.Preparation and structure of new oxyfluoride glass-ceramics containing balif3nanocrystal[J].Journal of the American Ceramic Society,2016,99(9):2878-2881.
[4]夏长泰,石春山.BaLiF3微晶辐照损伤的电子自旋共振研究[J].科学通报,1994,39(9):859-861.XIA Changtai,SHI Chunshan.Electron spin resonance study on irradiation damage of BaLiF3 microcrystals[J].Science Bulletin,1994,39(9):859-861.
[5]XIA C T,SHI C S.Irradiation damage on BaLiF3crystallites and its suppression by rare-earth ion doping[J].Journal of the Electrochemical Society,1997,144(10):3640-3644.
[6]MISHRA A K,GARG N,SHANAVAS K V,et al.High pressure structural stability of BaLiF3[J].Journal of Applied Physics,2011,110(12):123505-123510.
[7]QIANG Q,CHEN W,MA X,et al.The crystal structure and upconversion properties of Yb3+,Er3+/Ho3+codoped BaLiF3 microcrystals with different morphologies[J].Dalton Transactions,2015,44(13):6242-6248.
[8]NISHIMATSU T,TRRAKUBO N,MIZUSEKI H,et al.Ab initio study of divalent 3dtransition metal impurities in KMgF3and BaLiF3[J].Japanese Journal of Applied Physics,2003,42(8R):5082-5085.
[9]YALCIN B G,SALMANKURT B,DUMAN S.Investigation of structural,mechanical,electronic,optical,and dynamical properties of cubic BaLiF3,BaLiH3,and SrLiH3[J].Materials Research Express,2016,3(3):036301.
[10]陈东,姚晓玲,杨帆,等.三种新型氮化锗材料的第一原理原子尺度研究[J].信阳师范学院学报(自然科学版),2017,30(1):32-36.CHEN Dong,YAO Xiaoling,YANG Fan,et al.First-principles design on atomic scale for the three novel germanium nitrides[J].Journal of Xinyang Normal University(Natural Science Edition),2017,30(1):32-36.
[11]王群,周乃武,赵永驰,等.利用密度泛函理论研究苄硫醇在石墨烯表面的吸附机理[J].信阳师范学院学报(自然科学版),2016,29(2):180-184.WANG Qun,ZHOU Naiwu,ZHAO Yongchi,et al.The adsorption study of toluenethiol on graphene surfaces using density functional theory method[J].Journal of Xinyang Normal University(Natural Science Edition),2016,29(2):180-184.
[12]KOHN W.Density functional theory:fundamentals and applications[M].North-Holland:Amsterdam,1985.
[13]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):17-23.
[14]PFROMMER B G,COTE M,LOUIE S G,et al.Relaxation of crystals with the quasi-Newton method[J].Journal of Computational Physics,1997,131(1):233-240.
[15]LANGRETH C D,PERDEW J P.Theory of nonuniform electronic systems I:Analysis of the gradient approximation and a generalization that works[J].Physical Review B,1980,21(12):5469-5493.
[16]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.
[17]BLANCO M A,PENDAS A M,FRANCISCO E J,et al.Thermodynamical properties of solids from microscopic theory:applications to MgF2and Al2O3[J].Journal of Molecular Structure:THEOCHEM,1996,368:245-255.
[18]FLOREZ M,RECIO J M,FRANCISCO E,et al.First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides[J].Physical Review B,2002,66(14):1-8.
[19]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.
[20]MOUSA A A,MAHMOUD N T,KHALIFEH J M.The electronic and optical properties of the fluoroperovskite XLiF3(X=Ca,Sr,and Ba)compounds[J].Computational Materials Science,2013,79:201-205.
[21]KORBA S A,MERADJI H,GHEMI S.First principles calculations of structural,electronic and optical properties of BaLiF3[J].Computational Materials Science,2009,44(4):1265-1271.
[22]VOIGT W.Lehrburch der Kristallphys[M].Leipzig:Teubner,New York:Macmillan,1928.
[23]REUSS A,ANGEW Z.Berechnung del fliessgrenze von misch-kristallen auf grund der plastizitatbedingung for einkristalle[J].ZAMM-Journal of Applied Mathematics and Mechanics/Zeitschrift für Angewandte Mathematik und Mechanik,1929,9(1):49-58.
[24]HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society.Section A,1952,65(5):349-354.
[25]PUGH S F.XCII.relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J].The London,Edinburgh,and Dublin Philosophical Magazine and Journal of Science,1954,45(367):823-843.
[2]BENSALAH A,SHIMAMURA K,FUJITA T J,et al.Growth and characterization of BaLiF3single crystal as a new optical material in the VUV region[J].Journal of Alloys and Compounds,2003,348(1/2):258-262.
[3]LIN C,LI L,BOCKER C,et al.Preparation and structure of new oxyfluoride glass-ceramics containing balif3nanocrystal[J].Journal of the American Ceramic Society,2016,99(9):2878-2881.
[4]夏长泰,石春山.BaLiF3微晶辐照损伤的电子自旋共振研究[J].科学通报,1994,39(9):859-861.XIA Changtai,SHI Chunshan.Electron spin resonance study on irradiation damage of BaLiF3 microcrystals[J].Science Bulletin,1994,39(9):859-861.
[5]XIA C T,SHI C S.Irradiation damage on BaLiF3crystallites and its suppression by rare-earth ion doping[J].Journal of the Electrochemical Society,1997,144(10):3640-3644.
[6]MISHRA A K,GARG N,SHANAVAS K V,et al.High pressure structural stability of BaLiF3[J].Journal of Applied Physics,2011,110(12):123505-123510.
[7]QIANG Q,CHEN W,MA X,et al.The crystal structure and upconversion properties of Yb3+,Er3+/Ho3+codoped BaLiF3 microcrystals with different morphologies[J].Dalton Transactions,2015,44(13):6242-6248.
[8]NISHIMATSU T,TRRAKUBO N,MIZUSEKI H,et al.Ab initio study of divalent 3dtransition metal impurities in KMgF3and BaLiF3[J].Japanese Journal of Applied Physics,2003,42(8R):5082-5085.
[9]YALCIN B G,SALMANKURT B,DUMAN S.Investigation of structural,mechanical,electronic,optical,and dynamical properties of cubic BaLiF3,BaLiH3,and SrLiH3[J].Materials Research Express,2016,3(3):036301.
[10]陈东,姚晓玲,杨帆,等.三种新型氮化锗材料的第一原理原子尺度研究[J].信阳师范学院学报(自然科学版),2017,30(1):32-36.CHEN Dong,YAO Xiaoling,YANG Fan,et al.First-principles design on atomic scale for the three novel germanium nitrides[J].Journal of Xinyang Normal University(Natural Science Edition),2017,30(1):32-36.
[11]王群,周乃武,赵永驰,等.利用密度泛函理论研究苄硫醇在石墨烯表面的吸附机理[J].信阳师范学院学报(自然科学版),2016,29(2):180-184.WANG Qun,ZHOU Naiwu,ZHAO Yongchi,et al.The adsorption study of toluenethiol on graphene surfaces using density functional theory method[J].Journal of Xinyang Normal University(Natural Science Edition),2016,29(2):180-184.
[12]KOHN W.Density functional theory:fundamentals and applications[M].North-Holland:Amsterdam,1985.
[13]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):17-23.
[14]PFROMMER B G,COTE M,LOUIE S G,et al.Relaxation of crystals with the quasi-Newton method[J].Journal of Computational Physics,1997,131(1):233-240.
[15]LANGRETH C D,PERDEW J P.Theory of nonuniform electronic systems I:Analysis of the gradient approximation and a generalization that works[J].Physical Review B,1980,21(12):5469-5493.
[16]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.
[17]BLANCO M A,PENDAS A M,FRANCISCO E J,et al.Thermodynamical properties of solids from microscopic theory:applications to MgF2and Al2O3[J].Journal of Molecular Structure:THEOCHEM,1996,368:245-255.
[18]FLOREZ M,RECIO J M,FRANCISCO E,et al.First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides[J].Physical Review B,2002,66(14):1-8.
[19]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.
[20]MOUSA A A,MAHMOUD N T,KHALIFEH J M.The electronic and optical properties of the fluoroperovskite XLiF3(X=Ca,Sr,and Ba)compounds[J].Computational Materials Science,2013,79:201-205.
[21]KORBA S A,MERADJI H,GHEMI S.First principles calculations of structural,electronic and optical properties of BaLiF3[J].Computational Materials Science,2009,44(4):1265-1271.
[22]VOIGT W.Lehrburch der Kristallphys[M].Leipzig:Teubner,New York:Macmillan,1928.
[23]REUSS A,ANGEW Z.Berechnung del fliessgrenze von misch-kristallen auf grund der plastizitatbedingung for einkristalle[J].ZAMM-Journal of Applied Mathematics and Mechanics/Zeitschrift für Angewandte Mathematik und Mechanik,1929,9(1):49-58.
[24]HILL R.The elastic behaviour of a crystalline aggregate[J].Proceedings of the Physical Society.Section A,1952,65(5):349-354.
[25]PUGH S F.XCII.relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J].The London,Edinburgh,and Dublin Philosophical Magazine and Journal of Science,1954,45(367):823-843.