Theoretical calculations on molar heat capacities of MgRE Intermetallics using First-principles Calculations

被引：0
|
作者：
Khan, Afroj A. [1 ,2 ]
Srivastava, Vipul [2 ,3 ]
Rajagopalan, M. [4 ,5 ]
Sanyal, Sankar P. [2 ]
机构：
[1] Sagar Inst Sci Technol & Engn, Dept Engn Phys, Bhopal 462036, India
[2] Barkatullah Univ, Dept Phys, Hoshangabad Rd, Bhopal 462026, India
[3] NRI Inst Res Technol, Dept Engn Phys, Raisen Rd, Bhopal 462021, India
[4] Anna Univ, Ctr Crystal Growth, Chennai 600025, Tamil Nadu, India
[5] Max Plank Inst, D-70569 Stuttgart, Germany
来源：
TRENDS IN CONDENSED MATTER AND MATERIALS SCIENCE | 2014年 / 1047卷
关键词：
TB-LMTO; Inter-metallic compounds; Electronic structure; Heat Capacity; ELASTIC PROPERTIES; MAGNESIUM ALLOYS; B2-MGRE RE; LA; STABILITIES; CONSTANTS; SC;
D O I：
10.4028/www.scientific.net/AMR.1047.141
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Ab initio calculation on B2-Magnesium rare earth (RE), MgRE (RE=Sc, Y and La) intermetallics have been performed at T=0K with respect to their structural, electronic and thermal properties. The structural and electronic properties are derived using self-consistent tight binding linear muffin tin orbital method at ambient and at high pressure. Other properties like density of states, bulk modulus, electronic and lattice heat capacities for MgRE are calculated and discussed.
引用
收藏
页码：141 / +
页数：2
相关论文
共 50 条
  • [41] First-principles calculations of electron transfer rates
    Chaudhuri, Subhajyoti
    Hedstrom, Svante
    Mendez, Dalvin
    Hendrickson, Heidi
    Jung, Kenneth
    Batista, Victor
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [42] Ammonia synthesis from first-principles calculations
    Honkala, K
    Hellman, A
    Remediakis, IN
    Logadottir, A
    Carlsson, A
    Dahl, S
    Christensen, CH
    Norskov, JK
    SCIENCE, 2005, 307 (5709) : 555 - 558
  • [43] First-principles calculations of the bulk modulus of diamond
    Hebbache, M
    SOLID STATE COMMUNICATIONS, 1999, 110 (10) : 559 - 564
  • [44] First-principles calculations of positron annihilation in solids
    Barbiellini, B
    Hakala, M
    Nieminen, RM
    Puska, MJ
    OPTICAL PROPERTIES OF MATERIALS, 2000, 579 : 249 - 254
  • [45] Hydrogen migration in palladium: First-principles calculations
    Yu. M. Koroteev
    O. V. Gimranova
    I. P. Chernov
    Physics of the Solid State, 2011, 53
  • [46] First-principles calculations of Fe on GaAs(100)
    Mirbt, S
    Sanyal, B
    Isheden, C
    Johansson, B
    PHYSICAL REVIEW B, 2003, 67 (15):
  • [47] Point defects in silicon, first-principles calculations
    Puska, MJ
    COMPUTATIONAL MATERIALS SCIENCE, 2000, 17 (2-4) : 365 - 373
  • [48] First-principles calculations for topological quantum materials
    Xiao, Jiewen
    Yan, Binghai
    NATURE REVIEWS PHYSICS, 2021, 3 (04) : 283 - 297
  • [49] First-principles calculations of interstitial boron in silicon
    Hakala, M
    Puska, MJ
    Nieminen, RM
    PHYSICAL REVIEW B, 2000, 61 (12): : 8155 - 8161
  • [50] Automating first-principles phase diagram calculations
    van de Walle, A
    Ceder, G
    JOURNAL OF PHASE EQUILIBRIA, 2002, 23 (04): : 348 - 359
12345