Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

soran2.gif

Baner_Nauka_Sibiri.jpg


Яндекс.Метрика

Array
(
    [SESS_AUTH] => Array
        (
            [POLICY] => Array
                (
                    [SESSION_TIMEOUT] => 24
                    [SESSION_IP_MASK] => 0.0.0.0
                    [MAX_STORE_NUM] => 10
                    [STORE_IP_MASK] => 0.0.0.0
                    [STORE_TIMEOUT] => 525600
                    [CHECKWORD_TIMEOUT] => 525600
                    [PASSWORD_LENGTH] => 6
                    [PASSWORD_UPPERCASE] => N
                    [PASSWORD_LOWERCASE] => N
                    [PASSWORD_DIGITS] => N
                    [PASSWORD_PUNCTUATION] => N
                    [LOGIN_ATTEMPTS] => 0
                    [PASSWORD_REQUIREMENTS] => Пароль должен быть не менее 6 символов длиной.
                )

        )

    [SESS_IP] => 3.227.235.216
    [SESS_TIME] => 1632605825
    [BX_SESSION_SIGN] => 9b3eeb12a31176bf2731c6c072271eb6
    [fixed_session_id] => 742a8b12e18536f0356c03effdcfc07f
    [SALE_USER_ID] => 0
    [UNIQUE_KEY] => 42eab44c9632906abb1bbe5ae6c73ddc
    [BX_LOGIN_NEED_CAPTCHA_LOGIN] => Array
        (
            [LOGIN] => 
            [POLICY_ATTEMPTS] => 0
        )

)

Поиск по журналу

Химия в интересах устойчивого развития

2007 год, номер 2

Calculation of BCC phase diagram using the cluster-site approximation and first principle calculations

S. Bourki and M. Zereg
Theoretical Physics Laboratory, Department of Physics,
Faculty of Science University of Batna, Batna 05000 (Algeria)
E-mail: bourki-sabrina@univ-batna.dz
Страницы: 133-138

Аннотация

A combination of First Principle Calculations (FPC) and statistical thermodynamics, i.e., the Cluster-Site Approximation (CSA), is applied to describe the bcc-based Fe-Al phase diagram. The formation energies of ordered compounds are calculated using Full-Potential Linearised Augmented Plane Wave (FP-LAPW) results, and the entropy term is evaluated using the so-called modified Cluster Variation Method (CVM). The CSA model has been used to model the bcc bases in the Fe-Al system. The results obtained from this combination are compared with those obtained from the irregular tetrahedron approximation of the CVM, with the same FP-LAPW total energies.