Using ab initio calculations in the CALPHAD environment

被引：0

作者：

Burton, BP

Dupin, N

Fries, SG

Grimvall, G

Guillermet, AF

Miodownik, P

Oates, WA

Vinograd, V

机构：

[1] NIST, Gaithersburg, MD 20899 USA

[2] Calcul Thermodynam, Orcet, France

[3] Rhein Westfal TH Aachen, ACCESS EV, D-5100 Aachen, Germany

[4] Royal Inst Technol, Dept Theoret Phys, Stockholm, Sweden

[5] Ctr Atom Bariloche, Consejo Nacl Invest Cient & Tecn, RA-8400 San Carlos De Bariloche, Rio Negro, Argentina

[6] ThermoTech, Surrey Technol Ctr, Guildford, Surrey, England

[7] Univ Salford, Sci Res Inst, Salford M5 4WT, Lancs, England

[8] Univ Munster, Inst Mineral, D-4400 Munster, Germany

来源：

ZEITSCHRIFT FUR METALLKUNDE | 2001年 / 92卷 / 06期

关键词：

Ab initio calculations; short range order;

D O I：

暂无

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

Methods for applying first principles (FP) calculations to CALPHAD modeling, are discussed, with emphasis on easily calculated quantities that can be used to estimate input parameters for CALPHAD optimizations. Estimations of vibrational entropies, and melting points, from chemical systematics of measured elastic constants, or via semiempirical methods based on FP calculations are reviewed. Some strategies for including higher-order (clusters larger than pairs) short range order correlations in CALPHAD calculations are considered.

引用

页码：514 / 525

页数：12

共 50 条

[41] Alkyl substituted effects on carbenes:: DFT ab initio calculations [J].

Rod, A. Rezaie ;

Vessally, E. .

ASIAN JOURNAL OF CHEMISTRY, 2007, 19 (03) :1709-1713

[42] Ab initio calculations of BaTiO3 (111) surfaces [J].

Eglitis, R. I. .

PHASE TRANSITIONS, 2013, 86 (11) :1115-1120

[43] Ab initio calculations of the formation energies of lithium intercalations in SnSb [J].

Hou, ZF ;

Li, A ;

Zhu, ZZ ;

Huang, MC ;

Yang, Y .

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2004, 20 (06) :743-745

[44] Vibrational spectra and structure from ab initio calculations of tetrafluorodiphosphine [J].

Durig, JR ;

Shen, ZN .

VIBRATIONAL SPECTROSCOPY, 1997, 13 (02) :195-203

[45] Vibrational frequencies and structure of cyclopropenone from ab initio calculations [J].

Yang, J ;

McCann, K ;

Laane, J .

JOURNAL OF MOLECULAR STRUCTURE, 2004, 695 :339-343

[46] Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations [J].

Chen, Houxian ;

Liu, Menglin ;

Yan, Tianying .

CHEMICAL PHYSICS LETTERS, 2020, 752

[47] Conformational stability and structural determination of vinyldichlorisilane by ab initio calculations [J].

Qtaitat, MA .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1999, 54 (8-9) :503-506

[48] Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb [J].

Zhufeng HOU .

JournalofMaterialsScience&Technology, 2004, (06) :743-745

[49] Ab initio calculations of Sn-119 magnetic shielding [J].

deDios, AC .

MAGNETIC RESONANCE IN CHEMISTRY, 1996, 34 (10) :773-776

[50] Ab initio calculations of the interaction between thiophene and ionic liquids [J].

Zhou, Jinxia ;

Mao, Jingbo ;

Zhang, Shuguang .

FUEL PROCESSING TECHNOLOGY, 2008, 89 (12) :1456-1460

← 1 2 3 4 5 →