Ab initio calculations of partial molar properties in the single-site approximation (Record no. 46645)

MARC details
000 -LEADER
fixed length control field 01308nam a2200181Ia 4500
003 - CONTROL NUMBER IDENTIFIER
control field MX-MdCICY
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20250625153853.0
040 ## - CATALOGING SOURCE
Transcribing agency CICY
090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN)
Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) B-12438
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field 250602s9999 xx |||||s2 |||| ||und|d
245 10 - TITLE STATEMENT
Title Ab initio calculations of partial molar properties in the single-site approximation
490 0# - SERIES STATEMENT
Volume/sequential designation Physical Review B, 55(14), p.8801-8807, 1997
520 3# - SUMMARY, ETC.
Summary, etc. We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate that these quantities may be considerably in error if they are obtained in methods based on the single-site approximation for fixed alloy compositions. This error does not reflect a breakdown but rather an inappropriate use of the single-site approximation which is, in fact, found to be sufficiently accurate when properly applied in calculations of partial molar quantities.
700 12 - ADDED ENTRY--PERSONAL NAME
Personal name Ruban, A.V.
700 12 - ADDED ENTRY--PERSONAL NAME
Personal name Skriver, H.L.
856 40 - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier <a href="https://drive.google.com/file/d/1ifoE7Wfrus-1ZK61huQDu4st1fXZ2wWj/view?usp=drivesdk">https://drive.google.com/file/d/1ifoE7Wfrus-1ZK61huQDu4st1fXZ2wWj/view?usp=drivesdk</a>
Public note Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx
942 ## - ADDED ENTRY ELEMENTS (KOHA)
Source of classification or shelving scheme Clasificación local
Koha item type Documentos solicitados
Holdings
Lost status Source of classification or shelving scheme Damaged status Not for loan Collection Home library Current library Shelving location Date acquired Total checkouts Full call number Date last seen Price effective from Koha item type
  Clasificación local     Ref1 CICY CICY Documento préstamo interbibliotecario 25.06.2025   B-12438 25.06.2025 25.06.2025 Documentos solicitados